Molecule

ID:70313

General Information
Structure
Molecular Formula
C₇H₉BrN₂
Molecular Mass
201.06376
Exact Mass
199.9949103
Charge
0
InChI
InChI=1S/C7H9BrN2/c1-9-3-6-2-7(8)5-10-4-6/h2,4-5,9H,3H2,1H3
InChIKey
UHDHQYPCHVXIKK-UHFFFAOYSA-N
Canonic Smiles
CNCc1cncc(c1)Br
Isomeric Smiles
C(NC)c1cncc(c1)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.0000439
LogD (pH = 7.4)
-0.60888195
Log P
1.0826749
Molar Refractivity
44.7719
Polarizability
17.421118
Polar Surface Area
24.92
Rotatable Bonds
2
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
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Molecule Details
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References
Bioactivity
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