Molecule

ID:84732

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₉ClN₂O₂
Molecular Mass
318.79796
Exact Mass
318.11350554
Charge
0
InChI
InChI=1S/C17H19ClN2O2/c1-11-4-5-12(2)14(8-11)10-22-15-7-6-13(3)19-17(15)20-16(21)9-18/h4-8H,9-10H2,1-3H3,(H,19,20,21)
InChIKey
GXVGVWYUXWJEQA-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1nc(C)ccc1OCc1cc(C)ccc1C
Isomeric Smiles
N(c1c(ccc(n1)C)OCc1c(ccc(c1)C)C)C(=O)CCl
Calculated Properties
JChem
Acid pKa
11.248089
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.8127153
LogD (pH = 7.4)
3.8495467
Log P
3.8500998
Molar Refractivity
89.5805
Polarizability
33.54159
Polar Surface Area
51.22
Rotatable Bonds
5
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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