Molecule

ID:45936

General Information
Structure
Molecular Formula
C₁₁H₁₄ClNO
Molecular Mass
211.68796
Exact Mass
211.07639175
Charge
0
InChI
InChI=1S/C11H14ClNO/c1-2-8-3-4-11(10(12)5-8)14-9-6-13-7-9/h3-5,9,13H,2,6-7H2,1H3
InChIKey
NOLPJUPBMMQPRR-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc(c(c1)Cl)OC1CNC1
Isomeric Smiles
c1(c(cc(cc1)CC)Cl)OC1CNC1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.069086656
LogD (pH = 7.4)
1.7290092
Log P
2.901448
Molar Refractivity
57.3938
Polarizability
22.813166
Polar Surface Area
21.26
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
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Molecule Details
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References
Bioactivity
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