Molecule

ID:5459

General Information
Structure
Molecular Formula
C₂₁H₁₆ClNO₃
Molecular Mass
365.80964
Exact Mass
365.08187106
Charge
0
InChI
InChI=1S/C21H16ClNO3/c22-16-11-12-19(18(13-16)21(25)15-7-3-1-4-8-15)26-14-20(24)23-17-9-5-2-6-10-17/h1-13H,14H2,(H,23,24)
InChIKey
DTGVSZSMDOMAEB-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccccc1)COc1ccc(cc1C(=O)c1ccccc1)Cl
Isomeric Smiles
O(c1ccc(Cl)cc1C(=O)c1ccccc1)CC(=O)Nc1ccccc1
Calculated Properties
JChem
Acid pKa
12.578393
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.7912574
LogD (pH = 7.4)
4.7912545
Log P
4.7912574
Molar Refractivity
102.2634
Polarizability
38.985416
Polar Surface Area
55.4
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.41
LOG S
-5.89
Solubility (Water)
4.75e-04 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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