Molecule

ID:83474

General Information
Structure
MolImage
Molecular Formula
C₇H₈Br₂N₂O
Molecular Mass
295.95922
Exact Mass
293.90033689
Charge
0
InChI
InChI=1S/C7H8Br2N2O/c8-4-1-7(3-10,6(11)12)2-5(4)9/h4-5H,1-2H2,(H2,11,12)/t4-,5?,7?/m1/s1
InChIKey
AJRQOPKXIAMEGM-QUFRVKJXSA-N
Canonic Smiles
BrC1CC(C[C@H]1Br)(C#N)C(=O)N
Isomeric Smiles
N#CC1(C(=O)N)C[C@@H](Br)C(C1)Br
Calculated Properties
JChem
Acid pKa
8.11454
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0637915
LogD (pH = 7.4)
1.1214206
Log P
1.0628531
Molar Refractivity
51.3646
Polarizability
19.944553
Polar Surface Area
66.88
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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