Molecule

ID:48652

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃BrN₂
Molecular Mass
253.13832
Exact Mass
252.02621043
Charge
0
InChI
InChI=1S/C11H13BrN2/c1-3-7-14(8-4-2)11-6-5-10(12)9-13-11/h3-6,9H,1-2,7-8H2
InChIKey
FFOVPWZZBVPOKA-UHFFFAOYSA-N
Canonic Smiles
C=CCN(c1ccc(cn1)Br)CC=C
Isomeric Smiles
n1c(N(CC=C)CC=C)ccc(c1)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.642363
LogD (pH = 7.4)
3.6887007
Log P
3.689327
Molar Refractivity
64.5914
Polarizability
23.850574
Polar Surface Area
16.13
Rotatable Bonds
5
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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