Molecule

ID:44355

General Information
Structure
Molecular Formula
C₅H₇BrN₂O
Molecular Mass
191.02588
Exact Mass
189.97417485
Charge
0
InChI
InChI=1S/C5H7BrN2O/c1-8-4(6)2-7-5(8)3-9/h2,9H,3H2,1H3
InChIKey
KXNDYMLJDLCBMV-UHFFFAOYSA-N
Canonic Smiles
Cn1c(CO)ncc1Br
Isomeric Smiles
n1(c(cnc1CO)Br)C
Calculated Properties
JChem
Acid pKa
13.977126
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.20795691
LogD (pH = 7.4)
-0.14746356
Log P
-0.14662334
Molar Refractivity
37.4572
Polarizability
14.4265995
Polar Surface Area
38.05
Rotatable Bonds
1
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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