Molecule

ID:66580

General Information
Structure
MolImage
Molecular Formula
C₆H₈BrN₃
Molecular Mass
202.05182
Exact Mass
200.99015927
Charge
0
InChI
InChI=1S/C6H8BrN3/c1-10(2)6-8-3-5(7)4-9-6/h3-4H,1-2H3
InChIKey
NYMYGNLCILQUMT-UHFFFAOYSA-N
Canonic Smiles
CN(c1ncc(cn1)Br)C
Isomeric Smiles
N(C)(C)c1ncc(cn1)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.6050817
LogD (pH = 7.4)
1.605315
Log P
1.605318
Molar Refractivity
44.7197
Polarizability
16.276045
Polar Surface Area
29.02
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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