Molecule

ID:113258

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₄O₂S
Molecular Mass
264.30358
Exact Mass
264.06809664
Charge
0
InChI
InChI=1S/C11H12N4O2S/c16-15(17)8-1-2-9-10(7-8)18-11(13-9)14-5-3-12-4-6-14/h1-2,7,12H,3-6H2
InChIKey
RBZWYLUVTPLLOU-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc2c(c1)sc(n2)N1CCNCC1
Isomeric Smiles
c1(nc2c(s1)cc([N+](=O)[O-])cc2)N1CCNCC1
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.5914799
LogD (pH = 7.4)
1.0261177
Log P
2.3098214
Molar Refractivity
69.1107
Polarizability
26.806276
Polar Surface Area
73.98
Rotatable Bonds
2
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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