Molecule

ID:37901

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁N₃O₄
Molecular Mass
213.19064
Exact Mass
213.07495585
Charge
0
InChI
InChI=1S/C8H11N3O4/c1-6-5-7(11(14)15)9-10(6)4-2-3-8(12)13/h5H,2-4H2,1H3,(H,12,13)
InChIKey
VYLGYJSYRJTZMP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCn1nc(cc1C)[N+](=O)[O-]
Isomeric Smiles
c1(nn(c(c1)C)CCCC(=O)O)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.3602219
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.9867988
LogD (pH = 7.4)
-2.273866
Log P
1.1387662
Molar Refractivity
63.2883
Polarizability
18.868418
Polar Surface Area
100.94
Rotatable Bonds
5
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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