Molecule

ID:39425

General Information
Structure
Molecular Formula
C₂₅H₂₂ClNO₄
Molecular Mass
435.89948
Exact Mass
435.12373587
Charge
0
InChI
InChI=1S/C25H22ClNO4/c26-23-12-6-1-7-16(23)13-17(14-24(28)29)27-25(30)31-15-22-20-10-4-2-8-18(20)19-9-3-5-11-21(19)22/h1-12,17,22H,13-15H2,(H,27,30)(H,28,29)/t17-/m0/s1
InChIKey
RTGMPAHEDKUNFP-KRWDZBQOSA-N
Canonic Smiles
OC(=O)C[C@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1cccc(c1Cl)C[C@@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
4.241088
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.1106324
LogD (pH = 7.4)
2.3854282
Log P
5.3905115
Molar Refractivity
118.6252
Polarizability
47.293274
Polar Surface Area
75.63
Rotatable Bonds
8
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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