Molecule

ID:35486

General Information
Structure
Molecular Formula
C₆H₇N₃O₄
Molecular Mass
185.13748
Exact Mass
185.04365572
Charge
0
InChI
InChI=1S/C6H7N3O4/c1-2-8-3-4(9(12)13)5(7-8)6(10)11/h3H,2H2,1H3,(H,10,11)
InChIKey
SPZXMOFHJNSAAS-UHFFFAOYSA-N
Canonic Smiles
CCn1nc(c(c1)[N+](=O)[O-])C(=O)O
Isomeric Smiles
c1(c(nn(c1)CC)C(=O)O)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.430197
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.3173505
LogD (pH = 7.4)
-2.6537545
Log P
0.7413313
Molar Refractivity
53.9189
Polarizability
15.24588
Polar Surface Area
100.94
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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