Molecule

ID:116127

General Information
Structure
Molecular Formula
C₁₂H₁₆N₄S
Molecular Mass
248.34724
Exact Mass
248.10956753
Charge
0
InChI
InChI=1S/C12H16N4S/c1-15-4-6-16(7-5-15)12-14-10-3-2-9(13)8-11(10)17-12/h2-3,8H,4-7,13H2,1H3
InChIKey
LIDFZJSMIUQYTK-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)c1nc2c(s1)cc(cc2)N
Isomeric Smiles
c1(nc2c(s1)cc(N)cc2)N1CCN(CC1)C
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.058694582
LogD (pH = 7.4)
1.5758473
Log P
1.9239593
Molar Refractivity
71.7811
Polarizability
27.87915
Polar Surface Area
45.39
Rotatable Bonds
1
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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