Molecule

ID:2707

General Information
Structure
MolImage
Molecular Formula
C₅H₇N₃O₅
Molecular Mass
189.12618
Exact Mass
189.03857034
Charge
0
InChI
InChI=1S/C5H7N3O5/c6-2(3(9)10)1-8-4(11)7-5(12)13-8/h2H,1,6H2,(H,9,10)(H,7,11,12)/t2-/m0/s1
InChIKey
ASNFTDCKZKHJSW-REOHCLBHSA-N
Canonic Smiles
OC(=O)[C@H](Cn1oc(=O)[nH]c1=O)N
Isomeric Smiles
N[C@@H](Cn1oc(=O)[nH]c1=O)C(=O)O
Calculated Properties
JChem
Acid pKa
1.455519
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-3.7313128
LogD (pH = 7.4)
-4.676513
Log P
-3.6865237
Molar Refractivity
36.5118
Polarizability
14.785922
Polar Surface Area
121.96
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.69
LOG S
-0.55
Solubility (Water)
5.36e+01 g/l
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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