Molecule

ID:83378

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄BrClN₄O₂
Molecular Mass
397.65426
Exact Mass
395.99886539
Charge
0
InChI
InChI=1S/C15H14BrClN4O2/c1-10-8-11(2-4-14(10)18-7-6-16)19-20-15-5-3-12(21(22)23)9-13(15)17/h2-5,8-9,18H,6-7H2,1H3
InChIKey
HONWLAUWYJFFON-UHFFFAOYSA-N
Canonic Smiles
BrCCNc1ccc(cc1C)/N=N/c1ccc(cc1Cl)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1ccc(c(c1)Cl)/N=N/c1cc(c(cc1)NCCBr)C)[O-]
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
5.7534647
LogD (pH = 7.4)
5.7592783
Log P
5.759353
Molar Refractivity
100.0683
Polarizability
34.729576
Polar Surface Area
82.57
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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