Molecule

ID:85686

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃O
Molecular Mass
175.18726
Exact Mass
175.07456192
Charge
0
InChI
InChI=1S/C9H9N3O/c10-8-6-9(13)12(11-8)7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11)
InChIKey
LPOVZHYARSAVIZ-UHFFFAOYSA-N
Canonic Smiles
O=C1CC(=NN1c1ccccc1)N
Isomeric Smiles
N1(c2ccccc2)N=C(N)CC1=O
Calculated Properties
JChem
Acid pKa
12.3623495
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.44727647
LogD (pH = 7.4)
0.44729415
Log P
0.44729915
Molar Refractivity
47.8857
Polarizability
18.18156
Polar Surface Area
58.69
Rotatable Bonds
1
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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