Molecule

ID:44259

General Information
Structure
Molecular Formula
C₁₂H₉NO₄S
Molecular Mass
263.26916
Exact Mass
263.02522877
Charge
0
InChI
InChI=1S/C12H9NO4S/c14-7-9-3-4-12(11(6-9)13(15)16)18-8-10-2-1-5-17-10/h1-7H,8H2
InChIKey
XJZUTZDAIMVSAR-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(c(c1)[N+](=O)[O-])SCc1ccco1
Isomeric Smiles
c1(ccc(cc1[N+](=O)[O-])C=O)SCc1ccco1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.7789838
LogD (pH = 7.4)
2.7789838
Log P
2.7789838
Molar Refractivity
69.9323
Polarizability
25.491653
Polar Surface Area
76.03
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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