Molecule

ID:36052

General Information
Structure
Molecular Formula
C₁₃H₁₅N₃O
Molecular Mass
229.2777
Exact Mass
229.12151212
Charge
0
InChI
InChI=1S/C13H15N3O/c1-9-4-5-10-11(6-9)15-12(7-17)13(10)14-8-16(2)3/h4-8,15H,1-3H3/b14-8+
InChIKey
KKRKVPXDCVQJAD-RIYZIHGNSA-N
Canonic Smiles
O=Cc1[nH]c2c(c1/N=C/N(C)C)ccc(c2)C
Isomeric Smiles
c1c(cc2[nH]c(c(c2c1)/N=C/N(C)C)C=O)C
Calculated Properties
JChem
Acid pKa
11.601257
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.093950376
LogD (pH = 7.4)
1.0305457
Log P
1.8242105
Molar Refractivity
71.5016
Polarizability
26.58409
Polar Surface Area
48.46
Rotatable Bonds
2
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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