Molecule

ID:102304

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈N₂O₆
Molecular Mass
310.30252
Exact Mass
310.11648631
Charge
0
InChI
InChI=1S/C14H18N2O6/c1-9(15-13(18)22-14(2,3)4)12(17)21-11-7-5-10(6-8-11)16(19)20/h5-9H,1-4H3,(H,15,18)/t9-/m0/s1
InChIKey
SUHFNHHZORGDFI-VIFPVBQESA-N
Canonic Smiles
C[C@@H](C(=O)Oc1ccc(cc1)[N+](=O)[O-])NC(=O)OC(C)(C)C
Isomeric Smiles
C[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
12.505141
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.6572227
LogD (pH = 7.4)
2.6572196
Log P
2.6572227
Molar Refractivity
77.2417
Polarizability
29.696312
Polar Surface Area
110.45
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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