Molecule

ID:33759

General Information
Structure
MolImage
Molecular Formula
C₉H₇N₃O₅
Molecular Mass
237.16898
Exact Mass
237.03857034
Charge
0
InChI
InChI=1S/C9H7N3O5/c13-9(14)7-2-1-6(17-7)5-11-4-3-8(10-11)12(15)16/h1-4H,5H2,(H,13,14)
InChIKey
DEIMZQAJDJJZHH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(o1)Cn1ccc(n1)[N+](=O)[O-]
Isomeric Smiles
c1([N+](=O)[O-])nn(cc1)Cc1oc(C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
3.1390917
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.0364422
LogD (pH = 7.4)
-2.1577048
Log P
1.2978514
Molar Refractivity
66.7368
Polarizability
19.87989
Polar Surface Area
114.08
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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