Molecule
ID:39400
General Information
Molecular Formula
C₂₅H₂₂ClNO₄
Molecular Mass
435.89948
Exact Mass
435.12373587
Charge
0
InChI
InChI=1S/C25H22ClNO4/c26-17-7-5-6-16(12-17)13-18(14-24(28)29)27-25(30)31-15-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-12,18,23H,13-15H2,(H,27,30)(H,28,29)/t18-/m1/s1
InChIKey
MAKZBMVPIFVGPV-GOSISDBHSA-N
Canonic Smiles
O=C(N[C@H](Cc1cccc(c1)Cl)CC(=O)O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1(cccc(c1)C[C@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)Cl
Calculated Properties
JChem
Acid pKa
4.241277
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.1108108
LogD (pH = 7.4)
2.3855612
Log P
5.3905115
Molar Refractivity
118.6252
Polarizability
47.29075
Polar Surface Area
75.63
Rotatable Bonds
8
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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