Molecule

ID:66547

General Information
Structure
Molecular Formula
C₉H₁₂BrN₃O₂
Molecular Mass
274.11448
Exact Mass
273.01128864
Charge
0
InChI
InChI=1S/C9H12BrN3O2/c1-9(2,3)15-8(14)13-7-5-11-6(10)4-12-7/h4-5H,1-3H3,(H,12,13,14)
InChIKey
PNYUSBALYDXDRK-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ncc(nc1)Br)OC(C)(C)C
Isomeric Smiles
c1(cnc(cn1)Br)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
12.555181
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.0175943
LogD (pH = 7.4)
2.0175915
Log P
2.0175943
Molar Refractivity
60.8149
Polarizability
22.676928
Polar Surface Area
64.11
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
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Molecule Details
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References
Bioactivity
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