Molecule

ID:42814

General Information
Structure
MolImage
Molecular Formula
C₈H₉BrN₂O₂
Molecular Mass
245.07326
Exact Mass
243.98473954
Charge
0
InChI
InChI=1S/C8H9BrN2O2/c1-11(13-2)8(12)6-3-7(9)5-10-4-6/h3-5H,1-2H3
InChIKey
YWTGVFDGOFXIPM-UHFFFAOYSA-N
Canonic Smiles
CON(C(=O)c1cncc(c1)Br)C
Isomeric Smiles
c1(C(=O)N(OC)C)cc(Br)cnc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.97334063
LogD (pH = 7.4)
0.9734204
Log P
0.9734214
Molar Refractivity
51.7459
Polarizability
19.632465
Polar Surface Area
42.43
Rotatable Bonds
2
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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