Molecule

ID:30030

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁ClN₂O₂
Molecular Mass
308.80314
Exact Mass
308.1291556
Charge
0
InChI
InChI=1S/C16H20N2O2.ClH/c1-15(2)10(8-9-16(15,3)14(19)20)13-17-11-6-4-5-7-12(11)18-13;/h4-7,10H,8-9H2,1-3H3,(H,17,18)(H,19,20);1H
InChIKey
VMSLGVJOEGNBMA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1(C)CCC(C1(C)C)c1nc2c([nH]1)cccc2.Cl
Isomeric Smiles
c1(nc2c([nH]1)cccc2)C1C(C(C(=O)O)(CC1)C)(C)C.Cl
Calculated Properties
JChem
Acid pKa
4.4873505
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.275119
LogD (pH = 7.4)
0.69568914
Log P
2.4406075
Molar Refractivity
75.775
Polarizability
31.000654
Polar Surface Area
65.98
Rotatable Bonds
2
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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