Molecule

ID:79136

General Information
Structure
Molecular Formula
C₁₇H₁₄ClN₃O₆
Molecular Mass
391.76256
Exact Mass
391.05711286
Charge
0
InChI
InChI=1S/C17H14ClN3O6/c1-26-13-6-8-14(9-7-13)27-16(17(22)23)15(18)10-19-20-11-2-4-12(5-3-11)21(24)25/h2-10,20H,1H3,(H,22,23)
InChIKey
BHEUNGJPQWQRJZ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)O/C(=C(/C=N/Nc1ccc(cc1)[N+](=O)[O-])\Cl)/C(=O)O
Isomeric Smiles
[N+](=O)(c1ccc(cc1)N/N=C/C(=C(\C(=O)O)/Oc1ccc(cc1)OC)/Cl)[O-]
Calculated Properties
JChem
Acid pKa
3.1269004
H Acceptors
8
H Donor
2
LogD (pH = 5.5)
0.9813177
LogD (pH = 7.4)
-0.092688374
Log P
3.0540414
Molar Refractivity
100.2258
Polarizability
36.47373
Polar Surface Area
125.97
Rotatable Bonds
8
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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