Molecule

ID:104839

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₄O₄
Molecular Mass
242.23186
Exact Mass
242.10150495
Charge
0
InChI
InChI=1S/C9H14N4O4/c10-6(1-5-2-11-4-12-5)8(15)13-7(3-14)9(16)17/h2,4,6-7,14H,1,3,10H2,(H,11,12)(H,13,15)(H,16,17)
InChIKey
KRBMQYPTDYSENE-UHFFFAOYSA-N
Canonic Smiles
OCC(C(=O)O)NC(=O)C(Cc1c[nH]cn1)N
Isomeric Smiles
NC(Cc1c[nH]cn1)C(=O)NC(CO)C(=O)O
Calculated Properties
JChem
Acid pKa
3.227324
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
-5.572587
LogD (pH = 7.4)
-4.9479647
Log P
-4.965348
Molar Refractivity
56.9001
Polarizability
22.236666
Polar Surface Area
141.33
Rotatable Bonds
6
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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