Molecule

ID:79630

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₄ClNO₅
Molecular Mass
395.79256
Exact Mass
395.05605023
Charge
0
InChI
InChI=1S/C21H14ClNO5/c22-17-10-9-14(23(25)26)11-13(17)12-27-21(24)20-15-5-1-3-7-18(15)28-19-8-4-2-6-16(19)20/h1-11,20H,12H2
InChIKey
ZJSHUGGBBPICEZ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1COC(=O)C1c2ccccc2Oc2c1cccc2)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1ccc(c(c1)COC(=O)C1c2ccccc2Oc2c1cccc2)Cl)[O-]
Calculated Properties
JChem
Acid pKa
18.097881
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
5.229222
LogD (pH = 7.4)
5.229222
Log P
5.229222
Molar Refractivity
103.7291
Polarizability
39.56526
Polar Surface Area
81.35
Rotatable Bonds
5
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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