Molecule

ID:3984

General Information
Structure
Molecular Formula
C₁₀H₁₁N₃O₅S
Molecular Mass
285.27644
Exact Mass
285.04194147
Charge
0
InChI
InChI=1S/C10H11N3O5S/c11-19(17,18)7-3-4-8(9(6-7)13(15)16)12-5-1-2-10(12)14/h3-4,6H,1-2,5H2,(H2,11,17,18)
InChIKey
FPCPYSKJIRSWIG-UHFFFAOYSA-N
Canonic Smiles
O=C1CCCN1c1ccc(cc1[N+](=O)[O-])S(=O)(=O)N
Isomeric Smiles
S(=O)(=O)(c1ccc(N2C(=O)CCC2)c([N+](=O)[O-])c1)N
Calculated Properties
JChem
Acid pKa
9.780935
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.15197997
LogD (pH = 7.4)
-0.15355666
Log P
-0.15195982
Molar Refractivity
66.4148
Polarizability
25.516493
Polar Surface Area
126.29
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.32
LOG S
-2.65
Solubility (Water)
6.34e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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