Molecule

ID:2344

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅N₇S₂
Molecular Mass
369.4672
Exact Mass
369.08303552
Charge
0
InChI
InChI=1S/C16H15N7S2/c17-14(18)23-16-22-12(8-24-16)13-6-5-9(25-13)7-19-15-20-10-3-1-2-4-11(10)21-15/h1-6,8H,7H2,(H2,19,20,21)(H4,17,18,22,23)
InChIKey
CKJGKHXCUDWFDC-UHFFFAOYSA-N
Canonic Smiles
NC(=Nc1scc(n1)c1ccc(s1)CNc1nc2c([nH]1)cccc2)N
Isomeric Smiles
n1c2c([nH]c1NCc1sc(cc1)c1nc(sc1)N=C(N)N)cccc2
Calculated Properties
JChem
Acid pKa
12.396851
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
0.39694306
LogD (pH = 7.4)
2.3420424
Log P
3.03239
Molar Refractivity
101.4425
Polarizability
39.44366
Polar Surface Area
118.0
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.23
LOG S
-3.81
Solubility (Water)
5.78e-02 g/l
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
References
Bioactivity
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