Molecule

ID:30005

General Information
Structure
Molecular Formula
C₁₅H₁₆N₂O₃
Molecular Mass
272.29914
Exact Mass
272.11609238
Charge
0
InChI
InChI=1S/C15H16N2O3/c18-14-7-11(15(19)20)9-17(14)6-5-10-8-16-13-4-2-1-3-12(10)13/h1-4,8,11,16H,5-7,9H2,(H,19,20)
InChIKey
QCPHUNJWOAQNTN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CC(=O)N(C1)CCc1c[nH]c2c1cccc2
Isomeric Smiles
N1(C(=O)CC(C1)C(=O)O)CCc1c[nH]c2c1cccc2
Calculated Properties
JChem
Acid pKa
4.3645196
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.029797787
LogD (pH = 7.4)
-1.7804826
Log P
1.1346151
Molar Refractivity
73.6946
Polarizability
29.40659
Polar Surface Area
73.4
Rotatable Bonds
4
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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