Molecule

ID:38045

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁BrN₂
Molecular Mass
203.07964
Exact Mass
202.01056036
Charge
0
InChI
InChI=1S/C7H11BrN2/c1-7(2,3)6-5(8)4-9-10-6/h4H,1-3H3,(H,9,10)
InChIKey
AJQIBAOGDNNNPC-UHFFFAOYSA-N
Canonic Smiles
CC(c1n[nH]cc1Br)(C)C
Isomeric Smiles
c1(c(c[nH]n1)Br)C(C)(C)C
Calculated Properties
JChem
Acid pKa
14.037397
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.976911
LogD (pH = 7.4)
2.9770868
Log P
2.977089
Molar Refractivity
45.6621
Polarizability
17.264704
Polar Surface Area
28.68
Rotatable Bonds
1
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
No Data Available
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Molecule Details
References
Bioactivity
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