Molecule

ID:110453

General Information
Structure
MolImage
Molecular Formula
C₇H₆ClN₃O₃
Molecular Mass
215.59384
Exact Mass
215.00976875
Charge
0
InChI
InChI=1S/C7H6N3O3.ClH/c1-13-6-4-2-3-5(10(11)12)7(6)9-8;/h2-4H,1H3;1H/q+1;/p-1
InChIKey
ICXBNFGEIBTPIR-UHFFFAOYSA-M
Canonic Smiles
COc1cccc(c1[N+]#N)[N+](=O)[O-].[Cl-]
Isomeric Smiles
[Cl-].COc1cccc(c1[N+]#N)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
19.844332
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.5920522
LogD (pH = 7.4)
1.5920522
Log P
1.5920522
Molar Refractivity
65.492
Polarizability
16.159863
Polar Surface Area
83.2
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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