Molecule

ID:4966

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₅ClN₂O₃
Molecular Mass
330.7656
Exact Mass
330.07712003
Charge
0
InChI
InChI=1S/C17H15ClN2O3/c18-12-3-6-14-11(7-12)8-15(20-14)17(23)19-13-4-1-10(2-5-13)16(22)9-21/h1-8,16,20-22H,9H2,(H,19,23)/t16-/m0/s1
InChIKey
SHCHFGSUYJUEBR-INIZCTEOSA-N
Canonic Smiles
OC[C@@H](c1ccc(cc1)NC(=O)c1cc2c([nH]1)ccc(c2)Cl)O
Isomeric Smiles
c1(NC(=O)c2[nH]c3c(c2)cc(cc3)Cl)ccc(cc1)[C@H](CO)O
Calculated Properties
JChem
Acid pKa
11.709326
H Acceptors
3
H Donor
4
LogD (pH = 5.5)
2.2902534
LogD (pH = 7.4)
2.2902348
Log P
2.2902536
Molar Refractivity
90.1387
Polarizability
34.926575
Polar Surface Area
85.35
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.6
LOG S
-3.98
Solubility (Water)
3.47e-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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