Molecule

ID:75711

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃BrN₂
Molecular Mass
253.13832
Exact Mass
252.02621043
Charge
0
InChI
InChI=1S/C11H13BrN2/c1-11(2,3)9-10(12)14-7-5-4-6-8(14)13-9/h4-7H,1-3H3
InChIKey
IPHJVOCATFFPSZ-UHFFFAOYSA-N
Canonic Smiles
Brc1n2ccccc2nc1C(C)(C)C
Isomeric Smiles
n12c(c(C(C)(C)C)nc1cccc2)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.9888763
LogD (pH = 7.4)
3.1569023
Log P
3.1595643
Molar Refractivity
61.6351
Polarizability
23.366318
Polar Surface Area
17.3
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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