Molecule

ID:4656

General Information
Structure
Molecular Formula
C₈H₁₀N₂OS
Molecular Mass
182.2428
Exact Mass
182.05138395
Charge
0
InChI
InChI=1S/C8H10N2OS/c1-5-4-10-8(9)7-6(11-5)2-3-12-7/h2-3,5H,4H2,1H3,(H2,9,10)/t5-/m0/s1
InChIKey
TUOXPJFCQDMQOX-YFKPBYRVSA-N
Canonic Smiles
C[C@H]1CN=C(c2c(O1)ccs2)N
Isomeric Smiles
c1c2O[C@@H](C)CN=C(N)c2sc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.0955043
LogD (pH = 7.4)
1.036646
Log P
1.1176505
Molar Refractivity
48.0152
Polarizability
18.1794
Polar Surface Area
47.61
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.2
LOG S
-2.59
Solubility (Water)
4.65e-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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