Molecule

ID:48659

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀BrN₃O
Molecular Mass
256.0992
Exact Mass
255.00072396
Charge
0
InChI
InChI=1S/C9H10BrN3O/c10-7-1-2-8(12-5-7)13-4-3-11-9(14)6-13/h1-2,5H,3-4,6H2,(H,11,14)
InChIKey
PRWVYYWQDKWARZ-UHFFFAOYSA-N
Canonic Smiles
O=C1NCCN(C1)c1ccc(cn1)Br
Isomeric Smiles
N1(c2ncc(cc2)Br)CC(=O)NCC1
Calculated Properties
JChem
Acid pKa
12.811915
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.90525955
LogD (pH = 7.4)
0.9494224
Log P
0.95001924
Molar Refractivity
57.1005
Polarizability
21.33738
Polar Surface Area
45.23
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
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Molecule Details
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References
Bioactivity
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