Molecule

ID:31200

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₅S
Molecular Mass
245.30354
Exact Mass
245.07351638
Charge
0
InChI
InChI=1S/C11H11N5S/c1-2-9-13-14-11-16(9)15-10(17-11)7-4-3-5-8(12)6-7/h3-6H,2,12H2,1H3
InChIKey
BMZLSIKQZVEEEV-UHFFFAOYSA-N
Canonic Smiles
CCc1nnc2n1nc(s2)c1cccc(c1)N
Isomeric Smiles
n12c(sc(n1)c1cc(N)ccc1)nnc2CC
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.6893573
LogD (pH = 7.4)
1.691868
Log P
1.6919
Molar Refractivity
100.6949
Polarizability
25.259478
Polar Surface Area
69.1
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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