Molecule
ID:78928
General Information
Molecular Formula
C₁₇H₁₃ClN₂O₇
Molecular Mass
392.74732
Exact Mass
392.04112845
Charge
0
InChI
InChI=1S/C17H13ClN2O7/c1-24-12-7-9-13(15(26-3)14(12)25-2)19-16(27-17(9)21)8-4-5-10(18)11(6-8)20(22)23/h4-7H,1-3H3
InChIKey
BTPIXVNOHPLOJM-UHFFFAOYSA-N
Canonic Smiles
COc1c(OC)c(OC)cc2c1nc(oc2=O)c1ccc(c(c1)[N+](=O)[O-])Cl
Isomeric Smiles
n1c(c2ccc(c(c2)[N+](=O)[O-])Cl)oc(=O)c2c1c(c(c(c2)OC)OC)OC
Calculated Properties
JChem
H Acceptors
7
H Donor
0
LogD (pH = 5.5)
3.4277906
LogD (pH = 7.4)
3.4277906
Log P
3.4277906
Molar Refractivity
97.6297
Polarizability
35.8379
Polar Surface Area
112.17
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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