Molecule

ID:2937

General Information
Structure
Molecular Formula
C₁₀H₁₃N₃O₄
Molecular Mass
239.22792
Exact Mass
239.09060591
Charge
0
InChI
InChI=1S/C10H13N3O4/c11-6(9(15)16)4-13-7-3-1-2-5(7)8(14)12-10(13)17/h6H,1-4,11H2,(H,15,16)(H,12,14,17)/t6-/m0/s1
InChIKey
VSGUEKZRMJVQOH-LURJTMIESA-N
Canonic Smiles
OC(=O)[C@H](Cn1c(=O)[nH]c(=O)c2c1CCC2)N
Isomeric Smiles
N[C@@H](Cn1c(=O)[nH]c(=O)c2c1CCC2)C(=O)O
Calculated Properties
JChem
Acid pKa
1.9194953
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-3.3433447
LogD (pH = 7.4)
-3.3760655
Log P
-3.3432515
Molar Refractivity
57.5437
Polarizability
22.067087
Polar Surface Area
112.73
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.5
LOG S
-0.97
Solubility (Water)
2.54e+01 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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