Molecule

ID:22695

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₉ClN₂O₂
Molecular Mass
318.79796
Exact Mass
318.11350554
Charge
0
InChI
InChI=1S/C17H19ClN2O2/c1-10-4-5-13(19)8-15(10)20-16(21)9-22-14-6-11(2)17(18)12(3)7-14/h4-8H,9,19H2,1-3H3,(H,20,21)
InChIKey
DZGANKJMJOSGSD-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cc(N)ccc1C)COc1cc(C)c(c(c1)C)Cl
Isomeric Smiles
c1(NC(=O)COc2cc(c(c(c2)C)Cl)C)cc(N)ccc1C
Calculated Properties
JChem
Acid pKa
12.587013
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.0196733
LogD (pH = 7.4)
4.042935
Log P
4.0432425
Molar Refractivity
91.5119
Polarizability
33.772423
Polar Surface Area
64.35
Rotatable Bonds
4
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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