Molecule

ID:80459

General Information
Structure
Molecular Formula
C₁₂H₁₁ClN₂O₂
Molecular Mass
250.68094
Exact Mass
250.05090528
Charge
0
InChI
InChI=1S/C12H11ClN2O2/c1-8-11(12(13)16)7-14-15(8)9-3-5-10(17-2)6-4-9/h3-7H,1-2H3
InChIKey
BJGXXQTZIKOIGR-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)n1ncc(c1C)C(=O)Cl
Isomeric Smiles
O(c1ccc(cc1)n1c(c(cn1)C(=O)Cl)C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.2918494
LogD (pH = 7.4)
2.2918668
Log P
2.291867
Molar Refractivity
67.1473
Polarizability
25.449575
Polar Surface Area
44.12
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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