Molecule

ID:3514

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₃S
Molecular Mass
177.22628
Exact Mass
177.03606824
Charge
0
InChI
InChI=1S/C8H7N3S/c9-7(10)6-4-5-2-1-3-11-8(5)12-6/h1-4H,(H3,9,10)
InChIKey
GZEJMYFXZMUAEC-UHFFFAOYSA-N
Canonic Smiles
NC(=N)c1cc2c(s1)nccc2
Isomeric Smiles
C(=N)(c1sc2c(c1)cccn2)N
Calculated Properties
JChem
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.2589228
LogD (pH = 7.4)
-0.041700672
Log P
1.0519681
Molar Refractivity
58.6504
Polarizability
18.634212
Polar Surface Area
62.76
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.69
LOG S
-2.81
Solubility (Water)
3.28e-01 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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