Molecule

ID:65705

General Information
Structure
Molecular Formula
C₁₀H₁₂BrClN₂O₂
Molecular Mass
307.57148
Exact Mass
305.97706731
Charge
0
InChI
InChI=1S/C10H12BrClN2O2/c1-10(2,3)16-9(15)13-6-4-5-7(12)14-8(6)11/h4-5H,1-3H3,(H,13,15)
InChIKey
ZFFFXKCZHWHRET-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(nc1Br)Cl)OC(C)(C)C
Isomeric Smiles
c1c(nc(c(c1)NC(=O)OC(C)(C)C)Br)Cl
Calculated Properties
JChem
Acid pKa
11.939481
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.465031
LogD (pH = 7.4)
3.4650192
Log P
3.4650311
Molar Refractivity
68.5244
Polarizability
25.509218
Polar Surface Area
51.22
Rotatable Bonds
3
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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