Molecule

ID:84686

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₇ClN₂O₅
Molecular Mass
364.78028
Exact Mass
364.08259933
Charge
0
InChI
InChI=1S/C17H17ClN2O5/c1-24-15-6-3-11(9-16(15)25-2)7-8-19-17(21)13-10-12(18)4-5-14(13)20(22)23/h3-6,9-10H,7-8H2,1-2H3,(H,19,21)
InChIKey
HKVSISQEBLLWPK-UHFFFAOYSA-N
Canonic Smiles
COc1cc(CCNC(=O)c2cc(Cl)ccc2[N+](=O)[O-])ccc1OC
Isomeric Smiles
[N+](=O)(c1c(cc(cc1)Cl)C(=O)NCCc1cc(c(cc1)OC)OC)[O-]
Calculated Properties
JChem
Acid pKa
12.291171
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.2893827
LogD (pH = 7.4)
3.289378
Log P
3.289383
Molar Refractivity
94.4566
Polarizability
35.305965
Polar Surface Area
93.38
Rotatable Bonds
7
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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