Molecule

ID:125484

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₅
Molecular Mass
252.22338
Exact Mass
252.07462149
Charge
0
InChI
InChI=1S/C11H12N2O5/c1-2-6-4-13(11(17)12-10(6)16)9-3-7(15)8(5-14)18-9/h1,4,7-9,14-15H,3,5H2,(H,12,16,17)/t7-,8+,9+/m0/s1
InChIKey
CDEURGJCGCHYFH-DJLDLDEBSA-N
Canonic Smiles
OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C#C)c(=O)[nH]c1=O
Isomeric Smiles
C#Cc1cn(c(=O)[nH]c1=O)[C@H]1C[C@H](O)[C@@H](CO)O1
Calculated Properties
JChem
Acid pKa
9.441868
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.4816887
LogD (pH = 7.4)
-1.4855207
Log P
-1.4816397
Molar Refractivity
58.4746
Polarizability
22.746983
Polar Surface Area
99.1
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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