Molecule

ID:32282

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉BrN₂O₄
Molecular Mass
335.19426
Exact Mass
334.0528191
Charge
0
InChI
InChI=1S/C12H19BrN2O4/c1-8(2)7-19-11(17)5-9-12(18)14-3-4-15(9)10(16)6-13/h8-9H,3-7H2,1-2H3,(H,14,18)
InChIKey
KVTJOCBYFRTXII-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)N1CCNC(=O)C1CC(=O)OCC(C)C
Isomeric Smiles
N1(C(C(=O)NCC1)CC(=O)OCC(C)C)C(=O)CBr
Calculated Properties
JChem
Acid pKa
13.361363
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.18024425
LogD (pH = 7.4)
0.18024383
Log P
0.18024425
Molar Refractivity
71.8731
Polarizability
28.252504
Polar Surface Area
75.71
Rotatable Bonds
6
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
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References
Bioactivity
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