Molecule

ID:4853

General Information
Structure
Molecular Formula
C₁₇H₁₅NO₃
Molecular Mass
281.3059
Exact Mass
281.10519335
Charge
0
InChI
InChI=1S/C17H15NO3/c1-11(17(19)20)10-21-18-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,11H,10H2,1H3,(H,19,20)/t11-/m0/s1
InChIKey
ZHFDVDMCVXUGGF-NSHDSACASA-N
Canonic Smiles
OC(=O)[C@H](CO/N=C/1\c2ccccc2c2c1cccc2)C
Isomeric Smiles
c12ccccc1c1ccccc1/C/2=N\OC[C@H](C)C(=O)O
Calculated Properties
JChem
Acid pKa
4.254552
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.4045773
LogD (pH = 7.4)
0.70100486
Log P
3.4155765
Molar Refractivity
79.3742
Polarizability
31.660812
Polar Surface Area
58.89
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.0
LOG S
-4.29
Solubility (Water)
1.45e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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