Molecule

ID:5584

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂BrNO₃
Molecular Mass
286.12188
Exact Mass
285.00005525
Charge
0
InChI
InChI=1S/C11H12BrNO3/c12-3-4-16-11(15)6-8-1-2-10(13)5-9(8)7-14/h1-2,5,7H,3-4,6,13H2
InChIKey
SMKXVWWBCFWRMP-UHFFFAOYSA-N
Canonic Smiles
BrCCOC(=O)Cc1ccc(cc1C=O)N
Isomeric Smiles
C(=O)c1c(ccc(c1)N)CC(=O)OCCBr
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4885881
LogD (pH = 7.4)
1.4904262
Log P
1.4904497
Molar Refractivity
65.7459
Polarizability
24.310188
Polar Surface Area
69.39
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.82
LOG S
-3.38
Solubility (Water)
1.19e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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