Molecule

ID:37523

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₀ClNO₂
Molecular Mass
281.7778
Exact Mass
281.11825657
Charge
0
InChI
InChI=1S/C15H20ClNO2/c1-10(2)7-17-8-12(13(9-17)15(18)19)11-5-3-4-6-14(11)16/h3-6,10,12-13H,7-9H2,1-2H3,(H,18,19)/t12-,13+/m0/s1
InChIKey
TXBGPZRYVWVZTI-QWHCGFSZSA-N
Canonic Smiles
CC(CN1C[C@H]([C@@H](C1)c1ccccc1Cl)C(=O)O)C
Isomeric Smiles
C1[C@H]([C@@H](CN1CC(C)C)C(=O)O)c1c(cccc1)Cl
Calculated Properties
JChem
Acid pKa
3.5510252
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.5879087
LogD (pH = 7.4)
0.58907646
Log P
0.59071076
Molar Refractivity
76.7306
Polarizability
30.077757
Polar Surface Area
40.54
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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