Molecule

ID:30510

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₅O₂
Molecular Mass
205.17348
Exact Mass
205.05997449
Charge
0
InChI
InChI=1S/C8H7N5O2/c14-7(15)5-13-11-8(10-12-13)6-3-1-2-4-9-6/h1-4H,5H2,(H,14,15)
InChIKey
KHEAUDRGEIADAW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1nnc(n1)c1ccccn1
Isomeric Smiles
c1(nn(nn1)CC(=O)O)c1ncccc1
Calculated Properties
JChem
Acid pKa
3.4028661
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-1.2186375
LogD (pH = 7.4)
-2.5789652
Log P
0.86824596
Molar Refractivity
72.1919
Polarizability
19.064884
Polar Surface Area
93.79
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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