Molecule

ID:38164

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃O
Molecular Mass
175.18726
Exact Mass
175.07456192
Charge
0
InChI
InChI=1S/C9H9N3O/c10-7-3-1-6(2-4-7)8-5-9(13)12-11-8/h1-4H,5,10H2,(H,12,13)
InChIKey
GTLROTJOCPBZQQ-UHFFFAOYSA-N
Canonic Smiles
O=C1NN=C(C1)c1ccc(cc1)N
Isomeric Smiles
c1cc(ccc1N)C1=NNC(=O)C1
Calculated Properties
JChem
Acid pKa
11.71436
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.18750273
LogD (pH = 7.4)
0.23158413
Log P
0.24075368
Molar Refractivity
49.7846
Polarizability
18.192886
Polar Surface Area
67.48
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation