Molecule

ID:76414

General Information
Structure
MolImage
Molecular Formula
C₇H₉N₃O₄
Molecular Mass
199.16406
Exact Mass
199.05930578
Charge
0
InChI
InChI=1S/C5H7N3.C2H2O4/c6-4-5-7-2-1-3-8-5;3-1(4)2(5)6/h1-3H,4,6H2;(H,3,4)(H,5,6)
InChIKey
ABNQJVOOBBMKGY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)O.NCc1ncccn1
Isomeric Smiles
O=C(C(=O)O)O.n1c(nccc1)CN
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.5295417
LogD (pH = 7.4)
-0.83975744
Log P
-0.3547704
Molar Refractivity
30.7064
Polarizability
11.901853
Polar Surface Area
51.8
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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