Molecule

ID:124186

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁ClN₂O
Molecular Mass
234.68154
Exact Mass
234.05599066
Charge
0
InChI
InChI=1S/C12H11ClN2O/c13-7-4-5-10-9(6-7)8-2-1-3-11(15-16)12(8)14-10/h4-6,14,16H,1-3H2/b15-11-
InChIKey
SFQBXMSMBXJAMG-PTNGSMBKSA-N
Canonic Smiles
O/N=C\1/CCCc2c1[nH]c1c2cc(cc1)Cl
Isomeric Smiles
c12[nH]c3c(c1CCC/C/2=N/O)cc(cc3)Cl
Calculated Properties
JChem
Acid pKa
11.982547
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.9132473
LogD (pH = 7.4)
2.9133987
Log P
2.9134123
Molar Refractivity
63.9172
Polarizability
25.360138
Polar Surface Area
48.38
Rotatable Bonds
0
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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