Molecule

ID:59802

General Information
Structure
Molecular Formula
C₁₃H₁₆N₂O₂
Molecular Mass
232.27834
Exact Mass
232.12117776
Charge
0
InChI
InChI=1S/C13H16N2O2/c1-8(2)7-11-13(17)14-10-6-4-3-5-9(10)12(16)15-11/h3-6,8,11H,7H2,1-2H3,(H,14,17)(H,15,16)/t11-/m0/s1
InChIKey
SCMSPSNUIDGTME-NSHDSACASA-N
Canonic Smiles
CC(C[C@@H]1NC(=O)c2c(NC1=O)cccc2)C
Isomeric Smiles
C1(=O)N[C@H](C(=O)Nc2c1cccc2)CC(C)C
Calculated Properties
JChem
Acid pKa
12.032296
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.4594758
LogD (pH = 7.4)
2.4594665
Log P
2.459476
Molar Refractivity
66.5045
Polarizability
24.683811
Polar Surface Area
58.2
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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