Molecule

ID:33002

General Information
Structure
Molecular Formula
C₁₀H₁₃BrN₂O₂
Molecular Mass
273.12642
Exact Mass
272.01603967
Charge
0
InChI
InChI=1S/C10H13BrN2O2/c1-10(2,3)9(15)13-7-4-6(14)5-12-8(7)11/h4-5,14H,1-3H3,(H,13,15)
InChIKey
BSINMXALNIHGOQ-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C)(C)C)Nc1cc(O)cnc1Br
Isomeric Smiles
c1(cnc(c(c1)NC(=O)C(C)(C)C)Br)O
Calculated Properties
JChem
Acid pKa
7.967716
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.4620724
LogD (pH = 7.4)
2.3618357
Log P
2.4635296
Molar Refractivity
62.9124
Polarizability
23.400066
Polar Surface Area
62.22
Rotatable Bonds
2
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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