Molecule

ID:52003

General Information
Structure
Molecular Formula
C₇H₄N₂O₂S
Molecular Mass
180.18386
Exact Mass
179.99934838
Charge
0
InChI
InChI=1S/C7H4N2O2S/c10-9(11)7-4-2-1-3-6(7)8-5-12/h1-4H
InChIKey
CBWJHIXSVFDERH-UHFFFAOYSA-N
Canonic Smiles
S=C=Nc1ccccc1[N+](=O)[O-]
Isomeric Smiles
c1(c(cccc1)[N+](=O)[O-])N=C=S
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.9350553
LogD (pH = 7.4)
2.9350553
Log P
2.9350553
Molar Refractivity
49.4414
Polarizability
17.896921
Polar Surface Area
55.5
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
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References
Bioactivity
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