Molecule

ID:83057

General Information
Structure
Molecular Formula
C₁₂H₉ClN₄O₅S
Molecular Mass
356.74166
Exact Mass
355.99821809
Charge
0
InChI
InChI=1S/C12H9ClN4O5S/c1-15(14-6-7-4-2-3-5-8(7)18)12-10(17(21)22)9(16(19)20)11(13)23-12/h2-6,18H,1H3
InChIKey
HPNBAPQTZQHOFR-UHFFFAOYSA-N
Canonic Smiles
CN(c1sc(c(c1[N+](=O)[O-])[N+](=O)[O-])Cl)/N=C/c1ccccc1O
Isomeric Smiles
s1c(c(c(c1Cl)[N+](=O)[O-])[N+](=O)[O-])N(/N=C/c1c(cccc1)O)C
Calculated Properties
JChem
Acid pKa
8.257729
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
4.139421
LogD (pH = 7.4)
4.0843673
Log P
4.1404104
Molar Refractivity
95.0457
Polarizability
30.768936
Polar Surface Area
127.47
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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