Molecule

ID:2295

General Information
Structure
Molecular Formula
C₁₂H₁₃NO₄
Molecular Mass
235.23592
Exact Mass
235.0844579
Charge
0
InChI
InChI=1S/C12H13NO4/c1-6(14)8-5-9(12(16)17)13-11-7(8)3-2-4-10(11)15/h2-3,5-6,10,14-15H,4H2,1H3,(H,16,17)/t6-,10-/m0/s1
InChIKey
FCGZNXGKWUHBKD-WKEGUHRASA-N
Canonic Smiles
C[C@@H](c1cc(nc2c1C=CC[C@@H]2O)C(=O)O)O
Isomeric Smiles
O=C(c1nc2[C@@H](O)CC=Cc2c(c1)[C@@H](O)C)O
Calculated Properties
JChem
Acid pKa
0.99081135
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.2413957
LogD (pH = 7.4)
-2.6895409
Log P
-0.3385279
Molar Refractivity
61.6872
Polarizability
23.199802
Polar Surface Area
90.65
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.31
LOG S
-1.9
Solubility (Water)
2.99e+00 g/l
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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