Molecule

ID:53649

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀ClN₃O₄
Molecular Mass
259.6464
Exact Mass
259.0359835
Charge
0
InChI
InChI=1S/C9H10ClN3O4/c1-3-17-9(14)5-4-12-8(10)7(13(15)16)6(5)11-2/h4H,3H2,1-2H3,(H,11,12)
InChIKey
ZSKQGDAGYNBORF-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(NC)c(cnc1Cl)C(=O)OCC
Isomeric Smiles
c1(c(c(C(=O)OCC)cnc1Cl)NC)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
16.733828
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.0028408
LogD (pH = 7.4)
2.0028424
Log P
2.0028424
Molar Refractivity
64.0596
Polarizability
22.74443
Polar Surface Area
97.04
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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