Molecule

ID:119799

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈BrNO₄
Molecular Mass
344.20102
Exact Mass
343.04192006
Charge
0
InChI
InChI=1S/C14H18NO4.BrH/c1-17-12-6-10-4-5-15(9-14(16)19-3)8-11(10)7-13(12)18-2;/h6-8H,4-5,9H2,1-3H3;1H/q+1;/p-1
InChIKey
YJAIETFBKQJPAZ-UHFFFAOYSA-M
Canonic Smiles
COC(=O)C[N+]1=Cc2c(CC1)cc(c(c2)OC)OC.[Br-]
Isomeric Smiles
[N+]1(=Cc2c(cc(c(c2)OC)OC)CC1)CC(=O)OC.[Br-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-2.2459571
LogD (pH = 7.4)
-2.2459571
Log P
-2.2459571
Molar Refractivity
82.7971
Polarizability
27.391891
Polar Surface Area
47.77
Rotatable Bonds
5
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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