Molecule

ID:131180

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₃ClN₂O₂
Molecular Mass
322.82972
Exact Mass
322.14480567
Charge
0
InChI
InChI=1S/C17H22N2O2.ClH/c1-11(2)8-15(18)17(20)19-13-9-12-6-4-5-7-14(12)16(10-13)21-3;/h4-7,9-11,15H,8,18H2,1-3H3,(H,19,20);1H/t15-;/m0./s1
InChIKey
NECOEODWTUWPBP-RSAXXLAASA-N
Canonic Smiles
COc1cc(NC(=O)[C@H](CC(C)C)N)cc2c1cccc2.Cl
Isomeric Smiles
CC(C)C[C@@H](C(=O)Nc1cc2ccccc2c(c1)OC)N.Cl
Calculated Properties
JChem
Acid pKa
12.900662
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.3589241
LogD (pH = 7.4)
2.0182133
Log P
2.9415061
Molar Refractivity
85.3616
Polarizability
34.159832
Polar Surface Area
64.35
Rotatable Bonds
5
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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