Molecule

ID:82017

General Information
Structure
Molecular Formula
C₁₄H₁₁ClN₂O₅
Molecular Mass
322.70054
Exact Mass
322.03564914
Charge
0
InChI
InChI=1S/C14H11ClN2O5/c1-22-9-4-2-8(3-5-9)16-13-11(17(20)21)7-6-10(15)12(13)14(18)19/h2-7,16H,1H3,(H,18,19)
InChIKey
TUMPLVXSHCYVQG-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)Nc1c(ccc(c1C(=O)O)Cl)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c(c(c(cc1)Cl)C(=O)O)Nc1ccc(cc1)OC)[O-]
Calculated Properties
JChem
Acid pKa
2.4167817
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
1.8064003
LogD (pH = 7.4)
1.2426543
Log P
4.757112
Molar Refractivity
80.3931
Polarizability
29.805584
Polar Surface Area
104.38
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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