Molecule

ID:4618

General Information
Structure
Molecular Formula
C₁₉H₁₇ClN₂O₅
Molecular Mass
388.80168
Exact Mass
388.08259933
Charge
0
InChI
InChI=1S/C19H17ClN2O5/c1-3-21-19(25)17-16(10-4-6-11(26-2)7-5-10)18(27-22-17)12-8-13(20)15(24)9-14(12)23/h4-9,23-24H,3H2,1-2H3,(H,21,25)
InChIKey
JXPCDMPJCKNLBY-UHFFFAOYSA-N
Canonic Smiles
CCNC(=O)c1noc(c1c1ccc(cc1)OC)c1cc(Cl)c(cc1O)O
Isomeric Smiles
COc1ccc(cc1)c1c(C(=O)NCC)noc1c1cc(Cl)c(O)cc1O
Calculated Properties
JChem
Acid pKa
7.168709
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
3.1993122
LogD (pH = 7.4)
2.7629795
Log P
3.2084606
Molar Refractivity
101.2314
Polarizability
40.361916
Polar Surface Area
104.82
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.82
LOG S
-3.69
Solubility (Water)
7.95e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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