Molecule

ID:3547

General Information
Structure
Molecular Formula
C₁₂H₁₈N₄S₂
Molecular Mass
282.42812
Exact Mass
282.0972886
Charge
0
InChI
InChI=1S/C12H18N4S2/c13-11(14)17-6-4-9-2-1-3-10(8-9)5-7-18-12(15)16/h1-3,8H,4-7H2,(H3,13,14)(H3,15,16)
InChIKey
YEUSLPIIQGZHQB-UHFFFAOYSA-N
Canonic Smiles
NC(=N)SCCc1cccc(c1)CCSC(=N)N
Isomeric Smiles
C(Cc1cc(ccc1)CCSC(=N)N)SC(=N)N
Calculated Properties
JChem
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
-2.1566784
LogD (pH = 7.4)
-2.0226214
Log P
2.6723878
Molar Refractivity
102.7342
Polarizability
31.117144
Polar Surface Area
99.74
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.31
LOG S
-4.14
Solubility (Water)
2.07e-02 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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