Molecule

ID:36556

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄ClNO₅
Molecular Mass
311.71766
Exact Mass
311.05605023
Charge
0
InChI
InChI=1S/C14H14ClNO5/c1-18-11-5-4-8(12(19-2)13(11)20-3)6-9-10(7-15)16-21-14(9)17/h4-6H,7H2,1-3H3/b9-6+
InChIKey
RGWJJMIKJADWTJ-RMKNXTFCSA-N
Canonic Smiles
ClCC1=NOC(=O)/C/1=C/c1ccc(c(c1OC)OC)OC
Isomeric Smiles
C\1(=C\c2c(c(c(cc2)OC)OC)OC)/C(=O)ON=C1CCl
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.7263353
LogD (pH = 7.4)
2.7263367
Log P
2.7263367
Molar Refractivity
77.1576
Polarizability
29.618711
Polar Surface Area
66.35
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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