Molecule

ID:46087

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃Cl₂NO
Molecular Mass
246.13302
Exact Mass
245.0374194
Charge
0
InChI
InChI=1S/C11H13Cl2NO/c1-6-3-9(15-8-4-14-5-8)11(13)7(2)10(6)12/h3,8,14H,4-5H2,1-2H3
InChIKey
RSHOQUOVTPRJNM-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(OC2CNC2)c(c(c1Cl)C)Cl
Isomeric Smiles
c1(c(c(cc(c1Cl)C)OC1CNC1)Cl)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.7494312
LogD (pH = 7.4)
2.4131317
Log P
3.5743454
Molar Refractivity
62.6388
Polarizability
24.625309
Polar Surface Area
21.26
Rotatable Bonds
2
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
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References
Bioactivity
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