Molecule

ID:22709

General Information
Structure
Molecular Formula
C₁₄H₁₂Cl₂N₂O₂
Molecular Mass
311.16328
Exact Mass
310.02758299
Charge
0
InChI
InChI=1S/C14H12Cl2N2O2/c15-9-1-6-13(12(16)7-9)20-8-14(19)18-11-4-2-10(17)3-5-11/h1-7H,8,17H2,(H,18,19)
InChIKey
SMSRTLLWGAGWBY-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1)N)COc1ccc(cc1Cl)Cl
Isomeric Smiles
c1(cc(ccc1OCC(=O)Nc1ccc(N)cc1)Cl)Cl
Calculated Properties
JChem
Acid pKa
12.790573
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.0992093
LogD (pH = 7.4)
3.1069221
Log P
3.1070232
Molar Refractivity
81.1931
Polarizability
30.415964
Polar Surface Area
64.35
Rotatable Bonds
4
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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