Molecule

ID:57786

General Information
Structure
Molecular Formula
C₁₇H₁₅NO₃
Molecular Mass
281.3059
Exact Mass
281.10519335
Charge
0
InChI
InChI=1S/C17H15NO3/c19-15-8-12(17(20)21)9-18(15)14-7-6-11-5-4-10-2-1-3-13(14)16(10)11/h1-3,6-7,12H,4-5,8-9H2,(H,20,21)
InChIKey
CFGPHPHSFHSBLM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CC(=O)N(C1)c1ccc2c3c1cccc3CC2
Isomeric Smiles
N1(C(=O)CC(C1)C(=O)O)c1c2c3c(cc1)CCc3ccc2
Calculated Properties
JChem
Acid pKa
4.3921947
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0944813
LogD (pH = 7.4)
-0.6607363
Log P
2.233271
Molar Refractivity
77.7485
Polarizability
30.80982
Polar Surface Area
57.61
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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