Molecule

ID:63397

General Information
Structure
MolImage
Molecular Formula
C₇H₅N₃O₂
Molecular Mass
163.1335
Exact Mass
163.03817642
Charge
0
InChI
InChI=1S/C7H5N3O2/c11-7(12)5-1-2-10-4-8-9-6(10)3-5/h1-4H,(H,11,12)
InChIKey
KCHKSYJWFMYPID-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccn2c(c1)nnc2
Isomeric Smiles
c1c2nncn2ccc1C(=O)O
Calculated Properties
JChem
Acid pKa
3.517233
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.542014
LogD (pH = 7.4)
-3.920801
Log P
-0.73521554
Molar Refractivity
43.4088
Polarizability
14.832474
Polar Surface Area
67.49
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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