Molecule

ID:13495

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₄O₄
Molecular Mass
242.23186
Exact Mass
242.10150495
Charge
0
InChI
InChI=1S/C9H14N4O4/c1-3(2)4(7(14)15)13-6-5(11-9(13)17)10-8(16)12-6/h3-6H,1-2H3,(H,11,17)(H,14,15)(H2,10,12,16)
InChIKey
OILJCSAXDALWKC-UHFFFAOYSA-N
Canonic Smiles
O=C1NC2C(N1)N(C(=O)N2)C(C(=O)O)C(C)C
Isomeric Smiles
C12C(N(C(=O)N1)C(C(C)C)C(=O)O)NC(=O)N2
Calculated Properties
JChem
Acid pKa
3.6791544
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
-2.3568075
LogD (pH = 7.4)
-3.8516233
Log P
-0.5378633
Molar Refractivity
53.911
Polarizability
21.323715
Polar Surface Area
110.77
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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