Molecule

ID:3040

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₇N₃O₂S
Molecular Mass
243.32588
Exact Mass
243.1041478
Charge
0
InChI
InChI=1S/C10H17N3O2S/c11-10-12-6-5-16-7(9(6)13-10)3-1-2-4-8(14)15/h6-7,9H,1-5H2,(H,14,15)(H3,11,12,13)/t6-,7+,9-/m1/s1
InChIKey
WWVANQJRLPIHNS-BKPPORCPSA-N
Canonic Smiles
OC(=O)CCCC[C@@H]1SC[C@@H]2[C@H]1NC(=N)N2
Isomeric Smiles
OC(=O)CCCC[C@@H]1SC[C@H]2NC(=N)N[C@@H]12
Calculated Properties
JChem
Acid pKa
4.434023
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-1.1201495
LogD (pH = 7.4)
-1.0910712
Log P
-1.0909053
Molar Refractivity
72.5229
Polarizability
24.32561
Polar Surface Area
85.21
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.43
LOG S
-2.32
Solubility (Water)
1.17e+00 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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