Molecule

ID:6134

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅NO₄
Molecular Mass
285.2946
Exact Mass
285.10010797
Charge
0
InChI
InChI=1S/C16H15NO4/c18-12-17(20)9-10-21-15-8-4-7-14(11-15)16(19)13-5-2-1-3-6-13/h1-8,11-12,20H,9-10H2
InChIKey
ZHFKBNAHHTUQBH-UHFFFAOYSA-N
Canonic Smiles
O=CN(CCOc1cccc(c1)C(=O)c1ccccc1)O
Isomeric Smiles
c1c(cc(cc1)OCCN(O)C=O)C(=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
8.267763
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.2441723
LogD (pH = 7.4)
2.1899347
Log P
2.24491
Molar Refractivity
77.7644
Polarizability
30.0109
Polar Surface Area
66.84
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.85
LOG S
-3.84
Solubility (Water)
4.17e-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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