Molecule

ID:17598

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)6-1-3-9-4-2-6/h1-4H,5H2,(H,14,15)
InChIKey
INDKFDGFMNCCDQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1nnc(n1)c1ccncc1
Isomeric Smiles
n1n(nnc1c1ccncc1)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.461536
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-1.714406
LogD (pH = 7.4)
-2.9948773
Log P
0.13369235
Molar Refractivity
72.5639
Polarizability
19.055376
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
No Data Available
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Molecule Details
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References
Bioactivity
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