Molecule

ID:117800

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃Cl₃N₂O
Molecular Mass
307.60342
Exact Mass
306.00934609
Charge
0
InChI
InChI=1S/C12H13Cl3N2O/c13-8-12(18)17-5-3-16(4-6-17)9-1-2-10(14)11(15)7-9/h1-2,7H,3-6,8H2
InChIKey
XEONWUFXHLOBKI-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)N1CCN(CC1)c1ccc(c(c1)Cl)Cl
Isomeric Smiles
N1(C(=O)CCl)CCN(c2cc(c(cc2)Cl)Cl)CC1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.9007208
LogD (pH = 7.4)
2.9007366
Log P
2.9007368
Molar Refractivity
75.1707
Polarizability
28.6876
Polar Surface Area
23.55
Rotatable Bonds
2
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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