Molecule

ID:71508

General Information
Structure
Molecular Formula
C₁₇H₁₇ClN₂O₂
Molecular Mass
316.78208
Exact Mass
316.09785547
Charge
0
InChI
InChI=1S/C17H17ClN2O2/c1-9-2-5-12(7-13(9)18)19-8-20-16(21)14-10-3-4-11(6-10)15(14)17(20)22/h2-5,7,10-11,14-15,19H,6,8H2,1H3
InChIKey
IEHAZZSMZGWLDQ-UHFFFAOYSA-N
Canonic Smiles
O=C1N(CNc2ccc(c(c2)Cl)C)C(=O)C2C1C1C=CC2C1
Isomeric Smiles
Cc1c(cc(cc1)NCN1C(=O)C2C(C1=O)C1C=CC2C1)Cl
Calculated Properties
JChem
Acid pKa
17.453102
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.5461125
LogD (pH = 7.4)
2.5474594
Log P
2.5474765
Molar Refractivity
86.4758
Polarizability
32.3894
Polar Surface Area
49.41
Rotatable Bonds
3
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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