Molecule

ID:85115

General Information
Structure
Molecular Formula
C₁₂H₂₀ClNO
Molecular Mass
229.7463
Exact Mass
229.12334195
Charge
0
InChI
InChI=1S/C12H20ClNO/c1-11(2,3)14-10(15)12(13)7-8-4-5-9(12)6-8/h8-9H,4-7H2,1-3H3,(H,14,15)/t8?,9?,12-/m1/s1
InChIKey
IDAWKBSGBCJOGP-SHVIVCPWSA-N
Canonic Smiles
O=C([C@@]1(Cl)CC2CC1CC2)NC(C)(C)C
Isomeric Smiles
N(C(=O)[C@@]1(C2CC(C1)CC2)Cl)C(C)(C)C
Calculated Properties
JChem
Acid pKa
13.273846
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.5558062
LogD (pH = 7.4)
2.5558057
Log P
2.5558062
Molar Refractivity
61.5924
Polarizability
24.41531
Polar Surface Area
29.1
Rotatable Bonds
2
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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