Molecule
ID:120535
General Information
Molecular Formula
C₁₇H₁₈ClN₃O
Molecular Mass
315.79732
Exact Mass
315.11383989
Charge
0
InChI
InChI=1S/C17H18ClN3O/c18-15-12-14(19)6-7-16(15)20-8-10-21(11-9-20)17(22)13-4-2-1-3-5-13/h1-7,12H,8-11,19H2
InChIKey
BBMIHOIYNJHKSI-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)Cl)N1CCN(CC1)C(=O)c1ccccc1
Isomeric Smiles
C(=O)(N1CCN(c2c(cc(cc2)N)Cl)CC1)c1ccccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.661379
LogD (pH = 7.4)
2.7828035
Log P
2.7845967
Molar Refractivity
90.9836
Polarizability
33.54099
Polar Surface Area
49.57
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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