CID 71299271

C14H10N2O7S — CID 71299271

IUPAC—
SMILESNc1c(O)c(S(=O)(=O)[O-])c(O)c2c1C(=O)c1ccccc1C2=O.[NH2+]
InChIInChI=1S/C14H9NO7S.H2N/c15-9-7-8(12(18)14(13(9)19)23(20,21)22)11(17)6-4-2-1-3-5(6)10(7)16;/h1-4,18-19H,15H2,(H,20,21,22);1H2/q;+1/p-1
InChIKeyHNOPAMCBBABSLD-UHFFFAOYSA-M
MW350.31 g/mol
LogP-1.16
Rot. Bonds1

About CID 71299271

CID 71299271 (PubChem CID 71299271) has the molecular formula C14H10N2O7S and a molecular weight of 350.31 g/mol.

Molecular Properties

Compound NameCID 71299271
PubChem CID71299271
Molecular FormulaC14H10N2O7S
Molecular Weight350.31 g/mol
Exact Mass350.02
IUPAC Name—
SMILESNc1c(O)c(S(=O)(=O)[O-])c(O)c2c1C(=O)c1ccccc1C2=O.[NH2+]
InChIInChI=1S/C14H9NO7S.H2N/c15-9-7-8(12(18)14(13(9)19)23(20,21)22)11(17)6-4-2-1-3-5(6)10(7)16;/h1-4,18-19H,15H2,(H,20,21,22);1H2/q;+1/p-1
InChIKeyHNOPAMCBBABSLD-UHFFFAOYSA-M
XLogP-1.16
TPSA191.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.31
LogP ≤ 5-1.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 71299271?
The IUPAC name of CID 71299271 (CID 71299271) is not available.
What is the SMILES notation for CID 71299271?
The canonical SMILES for CID 71299271 is Nc1c(O)c(S(=O)(=O)[O-])c(O)c2c1C(=O)c1ccccc1C2=O.[NH2+].
What is the InChIKey of CID 71299271?
The InChIKey is HNOPAMCBBABSLD-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H9NO7S.H2N/c15-9-7-8(12(18)14(13(9)19)23(20,21)22)11(17)6-4-2-1-3-5(6)10(7)16;/h1-4,18-19H,15H2,(H,20,21,22);1H2/q;+1/p-1.
What are the key properties of CID 71299271?
CID 71299271 has a molecular weight of 350.31 g/mol, XLogP of -1.16, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71299271 is sourced from PubChem (CID 71299271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).