Molecule

ID:41196

General Information
Structure
Molecular Formula
C₉H₁₁N₃O
Molecular Mass
177.20314
Exact Mass
177.09021199
Charge
0
InChI
InChI=1S/C9H11N3O/c1-12(2)6-3-9(13)8-7-10-4-5-11-8/h3-7H,1-2H3/b6-3+
InChIKey
CLHUZMQFALLXDS-ZZXKWVIFSA-N
Canonic Smiles
CN(/C=C/C(=O)c1nccnc1)C
Isomeric Smiles
C(=C\N(C)C)/C(=O)c1nccnc1
Calculated Properties
JChem
Acid pKa
15.695589
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-0.6678289
LogD (pH = 7.4)
-0.18569678
Log P
-0.17427324
Molar Refractivity
50.1272
Polarizability
18.702332
Polar Surface Area
46.09
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
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Molecule Details
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References
Bioactivity
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