5,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1,3,5,7,9,11,13-heptaene-3-carboxylic acid

C12H7N3O2 — CID 91511111

IUPAC5,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1,3,5,7,9,11,13-heptaene-3-carboxylic acid
SMILESO=C(O)c1cnc2cncc3cccnc3c1-2
InChIInChI=1S/C12H7N3O2/c16-12(17)8-5-15-9-6-13-4-7-2-1-3-14-11(7)10(8)9/h1-6H,(H,16,17)
InChIKeyAJUJCOZQYQLNHQ-UHFFFAOYSA-N
MW225.21 g/mol
LogP1.83
Rot. Bonds1

About 5,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1,3,5,7,9,11,13-heptaene-3-carboxylic acid

5,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1,3,5,7,9,11,13-heptaene-3-carboxylic acid (PubChem CID 91511111) has the molecular formula C12H7N3O2 and a molecular weight of 225.21 g/mol. Its IUPAC name is 5,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1,3,5,7,9,11,13-heptaene-3-carboxylic acid.

Molecular Properties

Compound Name5,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1,3,5,7,9,11,13-heptaene-3-carboxylic acid
PubChem CID91511111
Molecular FormulaC12H7N3O2
Molecular Weight225.21 g/mol
Exact Mass225.05
IUPAC Name5,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1,3,5,7,9,11,13-heptaene-3-carboxylic acid
SMILESO=C(O)c1cnc2cncc3cccnc3c1-2
InChIInChI=1S/C12H7N3O2/c16-12(17)8-5-15-9-6-13-4-7-2-1-3-14-11(7)10(8)9/h1-6H,(H,16,17)
InChIKeyAJUJCOZQYQLNHQ-UHFFFAOYSA-N
XLogP1.83
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1,3,5,7,9,11,13-heptaene-3-carboxylic acid?
The IUPAC name of 5,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1,3,5,7,9,11,13-heptaene-3-carboxylic acid (CID 91511111) is 5,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1,3,5,7,9,11,13-heptaene-3-carboxylic acid.
What is the SMILES notation for 5,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1,3,5,7,9,11,13-heptaene-3-carboxylic acid?
The canonical SMILES for 5,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1,3,5,7,9,11,13-heptaene-3-carboxylic acid is O=C(O)c1cnc2cncc3cccnc3c1-2.
What is the InChIKey of 5,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1,3,5,7,9,11,13-heptaene-3-carboxylic acid?
The InChIKey is AJUJCOZQYQLNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3O2/c16-12(17)8-5-15-9-6-13-4-7-2-1-3-14-11(7)10(8)9/h1-6H,(H,16,17).
What are the key properties of 5,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1,3,5,7,9,11,13-heptaene-3-carboxylic acid?
5,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1,3,5,7,9,11,13-heptaene-3-carboxylic acid has a molecular weight of 225.21 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1,3,5,7,9,11,13-heptaene-3-carboxylic acid is sourced from PubChem (CID 91511111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).