Molecule

ID:43342

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₃Cl₂NO₄
Molecular Mass
388.28552
Exact Mass
387.10041358
Charge
0
InChI
InChI=1S/C18H23Cl2NO4/c1-17(2,3)25-16(24)21-8-4-7-18(11-21,15(22)23)10-12-5-6-13(19)14(20)9-12/h5-6,9H,4,7-8,10-11H2,1-3H3,(H,22,23)
InChIKey
KKYVRPWWYUVUPJ-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCCC(C1)(Cc1ccc(c(c1)Cl)Cl)C(=O)O)OC(C)(C)C
Isomeric Smiles
C1(C(=O)O)(CN(C(=O)OC(C)(C)C)CCC1)Cc1cc(c(cc1)Cl)Cl
Calculated Properties
JChem
Acid pKa
4.2173305
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.3595114
LogD (pH = 7.4)
1.6402191
Log P
4.661809
Molar Refractivity
96.723
Polarizability
37.972614
Polar Surface Area
66.84
Rotatable Bonds
5
Lipinski's Rule of Five
true
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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