Molecule

ID:90062

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆NNaO₈
Molecular Mass
349.26851
Exact Mass
349.07736076
Charge
0
InChI
InChI=1S/C14H17NO8.Na/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21;/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21);/q;+1/p-1/t9-,10-,11+,12-,14-;/m0./s1
InChIKey
OINXIJJEOMGKPB-AKDYBRCWSA-M
Canonic Smiles
CC(=O)Nc1ccc(cc1)O[C@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O.[Na+]
Isomeric Smiles
O1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1C(=O)[O-])O)O)O)Oc1ccc(cc1)NC(=O)C.[Na+]
Calculated Properties
JChem
Acid pKa
3.16535
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
-3.3501763
LogD (pH = 7.4)
-4.4917502
Log P
-1.0404027
Molar Refractivity
85.7508
Polarizability
29.422882
Polar Surface Area
148.38
Rotatable Bonds
4
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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