Molecule

ID:126625

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₇ClN₂O
Molecular Mass
312.79338
Exact Mass
312.10294085
Charge
0
InChI
InChI=1S/C18H17ClN2O/c1-20-16-7-6-13(19)10-15(16)18-14-5-3-2-4-12(14)8-9-21(18)11-17(20)22/h2-7,10,18H,8-9,11H2,1H3
InChIKey
YAQKGZXXQNKEET-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)C1N(CCc3c1cccc3)CC(=O)N2C
Isomeric Smiles
Clc1ccc2N(C(=O)CN3C(c2c1)c1c(cccc1)CC3)C
Calculated Properties
JChem
Acid pKa
17.54231
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.9022481
LogD (pH = 7.4)
3.1418252
Log P
3.1459215
Molar Refractivity
88.4177
Polarizability
34.007236
Polar Surface Area
23.55
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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