Molecule

ID:124366

General Information
Structure
Molecular Formula
C₁₁H₁₃N₃OS
Molecular Mass
235.30542
Exact Mass
235.07793305
Charge
0
InChI
InChI=1S/C11H13N3OS/c12-6-3-7-13-10(15)11-14-8-4-1-2-5-9(8)16-11/h1-2,4-5H,3,6-7,12H2,(H,13,15)
InChIKey
SWBSSIHWPHJIOP-UHFFFAOYSA-N
Canonic Smiles
NCCCNC(=O)c1nc2c(s1)cccc2
Isomeric Smiles
c1(nc2c(s1)cccc2)C(=O)NCCCN
Calculated Properties
JChem
Acid pKa
12.621318
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.1802218
LogD (pH = 7.4)
-1.4560695
Log P
0.82830894
Molar Refractivity
63.3962
Polarizability
25.526733
Polar Surface Area
68.01
Rotatable Bonds
4
Lipinski's Rule of Five
true
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
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References
Bioactivity
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