Molecule

ID:116804

General Information
Structure
Molecular Formula
C₁₃H₁₃BrN₂
Molecular Mass
277.15972
Exact Mass
276.02621043
Charge
0
InChI
InChI=1S/C13H13BrN2/c14-11-5-3-10(4-6-11)13-12-2-1-8-16(12)9-7-15-13/h1-6,8,13,15H,7,9H2
InChIKey
FGWVVKIUKMWARH-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)C1NCCn2c1ccc2
Isomeric Smiles
c12n(ccc2)CCNC1c1ccc(cc1)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.0878086
LogD (pH = 7.4)
2.7404983
Log P
3.1366239
Molar Refractivity
68.7756
Polarizability
26.557165
Polar Surface Area
16.96
Rotatable Bonds
1
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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