Molecule

ID:47567

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇Cl₂NO₃
Molecular Mass
342.21708
Exact Mass
341.05854877
Charge
0
InChI
InChI=1S/C16H16ClNO3.ClH/c1-20-16(19)14-8-10(9-18-14)21-15-7-6-13(17)11-4-2-3-5-12(11)15;/h2-7,10,14,18H,8-9H2,1H3;1H/t10-,14-;/m0./s1
InChIKey
AYCWGLPSOXRBJW-LPJGFKLNSA-N
Canonic Smiles
COC(=O)[C@H]1NC[C@H](C1)Oc1ccc(c2c1cccc2)Cl.Cl
Isomeric Smiles
Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1c2c(c(cc1)Cl)cccc2
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7762936
LogD (pH = 7.4)
2.7755666
Log P
2.8287282
Molar Refractivity
79.6662
Polarizability
32.984295
Polar Surface Area
47.56
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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