Molecule

ID:23776

General Information
Structure
MolImage
Molecular Formula
C₉H₉BrN₂O₂
Molecular Mass
257.08396
Exact Mass
255.98473954
Charge
0
InChI
InChI=1S/C9H9BrN2O2/c1-14-8(13)3-2-6-4-7(10)5-12-9(6)11/h2-5H,1H3,(H2,11,12)/b3-2+
InChIKey
WJNCXHOWXDOKDL-NSCUHMNNSA-N
Canonic Smiles
COC(=O)/C=C/c1cc(Br)cnc1N
Isomeric Smiles
c1(cnc(c(c1)/C=C/C(=O)OC)N)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7545067
LogD (pH = 7.4)
1.8308529
Log P
1.8319254
Molar Refractivity
58.3088
Polarizability
21.442955
Polar Surface Area
65.21
Rotatable Bonds
3
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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