Molecule

ID:2729

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀N₂OS
Molecular Mass
170.2321
Exact Mass
170.05138395
Charge
0
InChI
InChI=1S/C7H10N2OS/c1-5(3-10)2-6-4-11-7(8)9-6/h3-5H,2H2,1H3,(H2,8,9)/t5-/m0/s1
InChIKey
KFMAJVLZSDMFBV-YFKPBYRVSA-N
Canonic Smiles
C[C@H](C=O)Cc1csc(n1)N
Isomeric Smiles
C(=O)[C@@H](C)Cc1csc(n1)N
Calculated Properties
JChem
Acid pKa
14.422983
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.76738864
LogD (pH = 7.4)
0.8271443
Log P
0.8279656
Molar Refractivity
44.574
Polarizability
16.717197
Polar Surface Area
55.98
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.19
LOG S
-1.86
Solubility (Water)
2.37e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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