Molecule

ID:50572

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀ClNO₂
Molecular Mass
211.6449
Exact Mass
211.04000625
Charge
0
InChI
InChI=1S/C10H10ClNO2/c1-7-5-8(10(11)12-6-7)3-4-9(13)14-2/h3-6H,1-2H3/b4-3+
InChIKey
KNMMNFCPGOFVTG-ONEGZZNKSA-N
Canonic Smiles
COC(=O)/C=C/c1cc(C)cnc1Cl
Isomeric Smiles
c1(cnc(c(c1)/C=C/C(=O)OC)Cl)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.635249
LogD (pH = 7.4)
2.635284
Log P
2.6352844
Molar Refractivity
56.5794
Polarizability
21.112768
Polar Surface Area
39.19
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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