Molecule

ID:81621

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₀ClN₃O
Molecular Mass
317.8132
Exact Mass
317.12948996
Charge
0
InChI
InChI=1S/C17H20ClN3O/c1-11(2)13-5-7-14(8-6-13)19-16(22)10-9-15-12(3)20-21(4)17(15)18/h5-11H,1-4H3,(H,19,22)
InChIKey
YXQMTHXVRQXDII-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1)C(C)C)/C=C/c1c(C)nn(c1Cl)C
Isomeric Smiles
n1(c(c(c(n1)C)/C=C/C(=O)Nc1ccc(cc1)C(C)C)Cl)C
Calculated Properties
JChem
Acid pKa
14.903058
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.6934664
LogD (pH = 7.4)
3.69368
Log P
3.693683
Molar Refractivity
103.8288
Polarizability
34.153008
Polar Surface Area
46.92
Rotatable Bonds
4
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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