Molecule

ID:44403

General Information
Structure
Molecular Formula
C₁₁H₁₃BrN₂O₃
Molecular Mass
301.13652
Exact Mass
300.01095429
Charge
0
InChI
InChI=1S/C11H13BrN2O3/c12-8-9-7-10(14(15)16)1-2-11(9)13-3-5-17-6-4-13/h1-2,7H,3-6,8H2
InChIKey
VUVOQFRECQAGPS-UHFFFAOYSA-N
Canonic Smiles
BrCc1cc(ccc1N1CCOCC1)[N+](=O)[O-]
Isomeric Smiles
c1c(c(cc(c1)[N+](=O)[O-])CBr)N1CCOCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.5755107
LogD (pH = 7.4)
2.5755107
Log P
2.5755107
Molar Refractivity
69.7362
Polarizability
25.3588
Polar Surface Area
58.29
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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