Molecule

ID:45232

General Information
Structure
Molecular Formula
C₉H₁₀N₂O₄
Molecular Mass
210.1867
Exact Mass
210.06405681
Charge
0
InChI
InChI=1S/C9H10N2O4/c1-10-8-4-3-6(11(13)14)5-7(8)9(12)15-2/h3-5,10H,1-2H3
InChIKey
XSXPHEWACUOLRW-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(ccc1NC)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(C(=O)OC)c(cc1)NC)[O-]
Calculated Properties
JChem
Acid pKa
14.465176
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.039485
LogD (pH = 7.4)
2.039485
Log P
2.039485
Molar Refractivity
55.6018
Polarizability
19.69133
Polar Surface Area
84.15
Rotatable Bonds
4
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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