Molecule

ID:75652

General Information
Structure
MolImage
Molecular Formula
C₇H₇BrN₂O₂
Molecular Mass
231.04668
Exact Mass
229.96908947
Charge
0
InChI
InChI=1S/C7H7BrN2O2/c1-12-7(11)6-4(8)2-3-5(9)10-6/h2-3H,1H3,(H2,9,10)
InChIKey
YJUKTIBOUBUOJH-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1nc(N)ccc1Br
Isomeric Smiles
n1c(c(ccc1N)Br)C(=O)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4789108
LogD (pH = 7.4)
1.4791814
Log P
1.4791849
Molar Refractivity
48.1911
Polarizability
18.019442
Polar Surface Area
65.21
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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