Molecule

ID:4665

General Information
Structure
Molecular Formula
C₉H₇N₅O
Molecular Mass
201.18478
Exact Mass
201.06505987
Charge
0
InChI
InChI=1S/C9H7N5O/c10-9-13-5-2-7-6(11-3-12-7)1-4(5)8(15)14-9/h1-3H,(H,11,12)(H3,10,13,14,15)
InChIKey
VQSMWFVKBKMHTO-UHFFFAOYSA-N
Canonic Smiles
Nc1nc2cc3[nH]cnc3cc2c(=O)[nH]1
Isomeric Smiles
n1c[nH]c2cc3nc(N)[nH]c(=O)c3cc12
Calculated Properties
JChem
Acid pKa
11.058591
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.36683542
LogD (pH = 7.4)
-0.21867529
Log P
-0.21668018
Molar Refractivity
55.0992
Polarizability
20.444614
Polar Surface Area
96.16
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.0
LOG S
-2.68
Solubility (Water)
4.20e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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