Molecule

ID:36035

General Information
Structure
Molecular Formula
C₁₂H₁₃BrN₂
Molecular Mass
265.14902
Exact Mass
264.02621043
Charge
0
InChI
InChI=1S/C12H13BrN2/c1-15-5-4-12-10(7-15)9-6-8(13)2-3-11(9)14-12/h2-3,6,14H,4-5,7H2,1H3
InChIKey
HFILMDDJKHXWEL-UHFFFAOYSA-N
Canonic Smiles
CN1Cc2c(CC1)[nH]c1c2cc(Br)cc1
Isomeric Smiles
C1Cc2[nH]c3ccc(cc3c2CN1C)Br
Calculated Properties
JChem
Acid pKa
15.826517
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.8732898
LogD (pH = 7.4)
2.495304
Log P
2.5133455
Molar Refractivity
66.6075
Polarizability
26.271183
Polar Surface Area
19.03
Rotatable Bonds
0
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
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Molecule Details
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References
Bioactivity
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