Molecule

ID:925

General Information
Structure
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Molecular Formula
C₁₈H₂₀N₂O₆
Molecular Mass
360.3612
Exact Mass
360.13213637
Charge
0
InChI
InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3
InChIKey
PVHUJELLJLJGLN-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1=C(C)NC(=C(C1c1cccc(c1)[N+](=O)[O-])C(=O)OC)C
Isomeric Smiles
O(C(=O)C1=C(NC(=C(C1c1cc([N+](=O)[O-])ccc1)C(=O)OC)C)C)CC
Calculated Properties
JChem
LogD (pH = 7.4)
2.17
LogD (pH = 5.5)
2.17
Log P
2.17
Rotatable Bonds
7
H Donor
1
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
16.97
Polar Surface Area
107.77
Polarizability
36.39
Molar Refractivity
95.91
LOG S
-3.21
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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