2-carboxy-6-[(4S)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-5-ium-4-yl]phenolate;hydrate

C13H15N3O4 — CID 139058738

IUPAC2-carboxy-6-[(4S)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-5-ium-4-yl]phenolate;hydrate
SMILESO.O=C(O)c1cccc([C@@H]2[NH2+]CCc3[nH]cnc32)c1[O-]
InChIInChI=1S/C13H13N3O3.H2O/c17-12-7(2-1-3-8(12)13(18)19)10-11-9(4-5-14-10)15-6-16-11;/h1-3,6,10,14,17H,4-5H2,(H,15,16)(H,18,19);1H2/t10-;/m0./s1
InChIKeyKSLFMUHQFXZINA-PPHPATTJSA-N
MW277.28 g/mol
LogP-1.43
Rot. Bonds2

About 2-carboxy-6-[(4S)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-5-ium-4-yl]phenolate;hydrate

2-carboxy-6-[(4S)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-5-ium-4-yl]phenolate;hydrate (PubChem CID 139058738) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-carboxy-6-[(4S)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-5-ium-4-yl]phenolate;hydrate.

Molecular Properties

Compound Name2-carboxy-6-[(4S)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-5-ium-4-yl]phenolate;hydrate
PubChem CID139058738
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name2-carboxy-6-[(4S)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-5-ium-4-yl]phenolate;hydrate
SMILESO.O=C(O)c1cccc([C@@H]2[NH2+]CCc3[nH]cnc32)c1[O-]
InChIInChI=1S/C13H13N3O3.H2O/c17-12-7(2-1-3-8(12)13(18)19)10-11-9(4-5-14-10)15-6-16-11;/h1-3,6,10,14,17H,4-5H2,(H,15,16)(H,18,19);1H2/t10-;/m0./s1
InChIKeyKSLFMUHQFXZINA-PPHPATTJSA-N
XLogP-1.43
TPSA137.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 5-1.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-carboxy-6-[(4S)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-5-ium-4-yl]phenolate;hydrate?
The IUPAC name of 2-carboxy-6-[(4S)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-5-ium-4-yl]phenolate;hydrate (CID 139058738) is 2-carboxy-6-[(4S)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-5-ium-4-yl]phenolate;hydrate.
What is the SMILES notation for 2-carboxy-6-[(4S)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-5-ium-4-yl]phenolate;hydrate?
The canonical SMILES for 2-carboxy-6-[(4S)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-5-ium-4-yl]phenolate;hydrate is O.O=C(O)c1cccc([C@@H]2[NH2+]CCc3[nH]cnc32)c1[O-].
What is the InChIKey of 2-carboxy-6-[(4S)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-5-ium-4-yl]phenolate;hydrate?
The InChIKey is KSLFMUHQFXZINA-PPHPATTJSA-N. The full InChI is InChI=1S/C13H13N3O3.H2O/c17-12-7(2-1-3-8(12)13(18)19)10-11-9(4-5-14-10)15-6-16-11;/h1-3,6,10,14,17H,4-5H2,(H,15,16)(H,18,19);1H2/t10-;/m0./s1.
What are the key properties of 2-carboxy-6-[(4S)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-5-ium-4-yl]phenolate;hydrate?
2-carboxy-6-[(4S)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-5-ium-4-yl]phenolate;hydrate has a molecular weight of 277.28 g/mol, XLogP of -1.43, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-6-[(4S)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-5-ium-4-yl]phenolate;hydrate is sourced from PubChem (CID 139058738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).