Molecule

ID:38973

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈N₂O₇
Molecular Mass
326.30192
Exact Mass
326.11140093
Charge
0
InChI
InChI=1S/C14H18N2O7/c1-14(2,3)23-13(20)15-9(12(18)19)6-8-4-5-11(17)10(7-8)16(21)22/h4-5,7,9,17H,6H2,1-3H3,(H,15,20)(H,18,19)/t9-/m0/s1
InChIKey
WKOHDYUJJUVBQB-VIFPVBQESA-N
Canonic Smiles
O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1ccc(c(c1)[N+](=O)[O-])O
Isomeric Smiles
c1(c(cc(cc1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)[N+](=O)[O-])O
Calculated Properties
JChem
Acid pKa
3.05387
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-0.2584375
LogD (pH = 7.4)
-2.268188
Log P
2.2061312
Molar Refractivity
79.2949
Polarizability
30.152079
Polar Surface Area
141.68
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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