Molecule

ID:82322

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃BrClN₃O
Molecular Mass
354.62952
Exact Mass
352.99305173
Charge
0
InChI
InChI=1S/C14H13BrClN3O/c15-12-13(9-6-7-9)18-19(10-4-2-1-3-5-10)14(12)17-11(20)8-16/h1-5,9H,6-8H2,(H,17,20)
InChIKey
ZOTDROBCNDCHBX-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1c(Br)c(nn1c1ccccc1)C1CC1
Isomeric Smiles
n1(c2ccccc2)c(c(c(n1)C1CC1)Br)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
12.168042
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.6032908
LogD (pH = 7.4)
3.603321
Log P
3.6033285
Molar Refractivity
82.9027
Polarizability
31.669224
Polar Surface Area
46.92
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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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