Molecule

ID:27051

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄ClNO
Molecular Mass
211.68796
Exact Mass
211.07639175
Charge
0
InChI
InChI=1S/C11H14ClNO/c1-8(2)9-5-3-4-6-10(9)13-11(14)7-12/h3-6,8H,7H2,1-2H3,(H,13,14)
InChIKey
MHTCIMHUMDBERX-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1ccccc1C(C)C
Isomeric Smiles
c1(NC(=O)CCl)c(C(C)C)cccc1
Calculated Properties
JChem
Acid pKa
13.496478
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.993309
LogD (pH = 7.4)
2.9933088
Log P
2.9933093
Molar Refractivity
59.865
Polarizability
22.474272
Polar Surface Area
29.1
Rotatable Bonds
3
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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