Molecule

ID:47484

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇Cl₂NO₃
Molecular Mass
306.18498
Exact Mass
305.05854877
Charge
0
InChI
InChI=1S/C13H16ClNO3.ClH/c1-8-3-4-12(10(14)5-8)18-9-6-11(15-7-9)13(16)17-2;/h3-5,9,11,15H,6-7H2,1-2H3;1H/t9-,11-;/m0./s1
InChIKey
OGIJTCXTCFBJSG-ROLPUNSJSA-N
Canonic Smiles
COC(=O)[C@H]1NC[C@H](C1)Oc1ccc(cc1Cl)C.Cl
Isomeric Smiles
Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1ccc(cc1Cl)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3061637
LogD (pH = 7.4)
2.30026
Log P
2.3526728
Molar Refractivity
68.2572
Polarizability
27.29845
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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