Molecule

ID:39539

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₂ClNO₄
Molecular Mass
435.89948
Exact Mass
435.12373587
Charge
0
InChI
InChI=1S/C25H22ClNO4/c1-27(23(24(28)29)14-16-10-12-17(26)13-11-16)25(30)31-15-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22/h2-13,22-23H,14-15H2,1H3,(H,28,29)/t23-/m0/s1
InChIKey
DTVJLZWXYPPOHJ-QHCPKHFHSA-N
Canonic Smiles
OC(=O)[C@@H](N(C(=O)OCC1c2ccccc2c2c1cccc2)C)Cc1ccc(cc1)Cl
Isomeric Smiles
c1c(ccc(c1)C[C@H](N(C)C(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O)Cl
Calculated Properties
JChem
Acid pKa
3.8449209
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.8705416
LogD (pH = 7.4)
2.2881887
Log P
5.529364
Molar Refractivity
118.8976
Polarizability
47.290257
Polar Surface Area
66.84
Rotatable Bonds
7
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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