Molecule
ID:38992
General Information
Molecular Formula
C₁₄H₁₈N₂O₆
Molecular Mass
310.30252
Exact Mass
310.11648631
Charge
0
InChI
InChI=1S/C14H18N2O6/c1-14(2,3)22-13(19)15-11(12(17)18)8-9-4-6-10(7-5-9)16(20)21/h4-7,11H,8H2,1-3H3,(H,15,19)(H,17,18)/t11-/m1/s1
InChIKey
XBQADBXCNQPHHY-LLVKDONJSA-N
Canonic Smiles
OC(=O)[C@@H](Cc1ccc(cc1)[N+](=O)[O-])NC(=O)OC(C)(C)C
Isomeric Smiles
c1(ccc(cc1)C[C@H](C(=O)O)NC(=O)OC(C)(C)C)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.2113104
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.24303493
LogD (pH = 7.4)
-0.9337359
Log P
2.5096967
Molar Refractivity
77.314
Polarizability
29.477247
Polar Surface Area
121.45
Rotatable Bonds
7
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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