Molecule

ID:40307

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₉Cl₂NO₃
Molecular Mass
404.28646
Exact Mass
403.07419883
Charge
0
InChI
InChI=1S/C21H19Cl2NO3/c22-12-9-10-16(17(23)11-12)19-18(21(26)27)14-7-3-4-8-15(14)20(25)24(19)13-5-1-2-6-13/h3-4,7-11,13,18-19H,1-2,5-6H2,(H,26,27)
InChIKey
BIGGWCFMLOZZEV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1C(c2ccc(cc2Cl)Cl)N(C2CCCC2)C(=O)c2c1cccc2
Isomeric Smiles
N1(C(=O)c2c(C(C1c1c(cc(cc1)Cl)Cl)C(=O)O)cccc2)C1CCCC1
Calculated Properties
JChem
Acid pKa
4.0024443
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.529611
LogD (pH = 7.4)
1.8791068
Log P
5.03681
Molar Refractivity
104.6309
Polarizability
40.319122
Polar Surface Area
57.61
Rotatable Bonds
3
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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