Molecule
ID:16707
General Information
Molecular Formula
C₆H₁₁N₃S
Molecular Mass
157.23664
Exact Mass
157.06736837
Charge
0
InChI
InChI=1S/C6H11N3S/c1-3-4(2)5-8-9-6(7)10-5/h4H,3H2,1-2H3,(H2,7,9)
InChIKey
ITHBEZPPWOVHKS-UHFFFAOYSA-N
Canonic Smiles
CC(c1nnc(s1)N)CC
Isomeric Smiles
c1(C(CC)C)sc(nn1)N
Calculated Properties
JChem
Acid pKa
14.997621
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4147518
LogD (pH = 7.4)
1.4147712
Log P
1.4147714
Molar Refractivity
43.806
Polarizability
15.694519
Polar Surface Area
51.8
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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