Molecule

ID:117495

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆N₄S
Molecular Mass
236.33654
Exact Mass
236.10956753
Charge
0
InChI
InChI=1S/C11H16N4S/c1-9-10(8-14-4-2-12-3-5-14)15-6-7-16-11(15)13-9/h6-7,12H,2-5,8H2,1H3
InChIKey
VXNZKXNVNPVPMR-UHFFFAOYSA-N
Canonic Smiles
Cc1nc2n(c1CN1CCNCC1)ccs2
Isomeric Smiles
c12n(c(c(n1)C)CN1CCNCC1)ccs2
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-3.2758806
LogD (pH = 7.4)
-1.712504
Log P
0.1057
Molar Refractivity
77.2795
Polarizability
25.26709
Polar Surface Area
32.57
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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