Molecule

ID:89844

General Information
Structure
MolImage
Molecular Formula
C₇H₇BrN₂O
Molecular Mass
215.04728
Exact Mass
213.97417485
Charge
0
InChI
InChI=1S/C7H7BrN2O/c8-6-3-1-5(2-4-6)7(11)10-9/h1-4H,9H2,(H,10,11)
InChIKey
UYIMBYKIIMYFPS-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1ccc(cc1)Br
Isomeric Smiles
N(C(=O)c1ccc(cc1)Br)N
Calculated Properties
JChem
Acid pKa
14.228778
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.295284
LogD (pH = 7.4)
1.2961519
Log P
1.2961631
Molar Refractivity
47.2433
Polarizability
17.477228
Polar Surface Area
55.12
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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