Molecule

ID:102133

General Information
Structure
MolImage
Molecular Formula
C₇H₁₃N₃O₄
Molecular Mass
203.19582
Exact Mass
203.09060591
Charge
0
InChI
InChI=1S/C7H13N3O4/c1-4(8)7(14)10-2-5(11)9-3-6(12)13/h4H,2-3,8H2,1H3,(H,9,11)(H,10,14)(H,12,13)
InChIKey
VGPWRRFOPXVGOH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C/N=C(/C/N=C(/C(N)C)\O)\O
Isomeric Smiles
CC(N)/C(=N/C/C(=N/CC(=O)O)/O)/O
Calculated Properties
JChem
Acid pKa
3.809435
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-4.070856
LogD (pH = 7.4)
-7.128144
Log P
-3.605224
Molar Refractivity
47.1477
Polarizability
18.199106
Polar Surface Area
128.5
Rotatable Bonds
5
Lipinski's Rule of Five
true
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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