Molecule

ID:78772

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₇ClN₂O
Molecular Mass
300.78268
Exact Mass
300.10294085
Charge
0
InChI
InChI=1S/C17H17ClN2O/c1-12-7-9-13(10-8-12)20-16(21)14-5-3-4-6-15(14)19-17(20,2)11-18/h3-10,19H,11H2,1-2H3
InChIKey
ZHWSMZIPTHEVFQ-UHFFFAOYSA-N
Canonic Smiles
ClCC1(C)Nc2ccccc2C(=O)N1c1ccc(cc1)C
Isomeric Smiles
N1(c2ccc(cc2)C)C(=O)c2c(cccc2)NC1(CCl)C
Calculated Properties
JChem
Acid pKa
12.160743
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.632302
LogD (pH = 7.4)
4.6322947
Log P
4.632302
Molar Refractivity
87.0761
Polarizability
32.447884
Polar Surface Area
32.34
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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