Molecule

ID:36799

General Information
Structure
Molecular Formula
C₉H₉N₃O
Molecular Mass
175.18726
Exact Mass
175.07456192
Charge
0
InChI
InChI=1S/C9H9N3O/c10-4-3-9(13)12-7-8-2-1-5-11-6-8/h1-2,5-6H,3,7H2,(H,12,13)
InChIKey
SYFMQBDZEJECPU-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)NCc1cccnc1
Isomeric Smiles
n1cc(ccc1)CNC(=O)CC#N
Calculated Properties
JChem
Acid pKa
8.40201
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.4227597
LogD (pH = 7.4)
-0.39102176
Log P
-0.34963426
Molar Refractivity
47.1417
Polarizability
17.858091
Polar Surface Area
65.78
Rotatable Bonds
3
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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