Molecule

ID:77315

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈N₂O₆
Molecular Mass
310.30252
Exact Mass
310.11648631
Charge
0
InChI
InChI=1S/C14H18N2O6/c1-14(2,3)22-13(19)15-10(12(17)18)8-9-6-4-5-7-11(9)16(20)21/h4-7,10H,8H2,1-3H3,(H,15,19)(H,17,18)/t10-/m1/s1
InChIKey
BSHMNGMAJNWNBP-SNVBAGLBSA-N
Canonic Smiles
O=C(OC(C)(C)C)N[C@@H](C(=O)O)Cc1ccccc1[N+](=O)[O-]
Isomeric Smiles
N(C(=O)OC(C)(C)C)[C@H](Cc1c(cccc1)[N+](=O)[O-])C(=O)O
Calculated Properties
JChem
Acid pKa
3.2132955
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.24490209
LogD (pH = 7.4)
-0.9333785
Log P
2.5096967
Molar Refractivity
77.314
Polarizability
29.477486
Polar Surface Area
121.45
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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