Molecule

ID:132013

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈N₄S
Molecular Mass
250.36312
Exact Mass
250.1252176
Charge
0
InChI
InChI=1S/C12H18N4S/c1-2-3-4-5-6-7-17-12-10-11(14-8-13-10)15-9-16-12/h8-9H,2-7H2,1H3,(H,13,14,15,16)
InChIKey
AJMDBPAFRPBUDE-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCSc1ncnc2c1nc[nH]2
Isomeric Smiles
CCCCCCCSc1c2c([nH]cn2)ncn1
Calculated Properties
JChem
Acid pKa
9.919912
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.4176462
LogD (pH = 7.4)
3.4771464
Log P
3.4799573
Molar Refractivity
72.3836
Polarizability
28.164505
Polar Surface Area
54.46
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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