Molecule
ID:52087
General Information
Molecular Formula
C₇H₁₅N₃S
Molecular Mass
173.2791
Exact Mass
173.0986685
Charge
0
InChI
InChI=1S/C7H15N3S/c8-10-7(11)9-6-4-2-1-3-5-6/h6H,1-5,8H2,(H2,9,10,11)
InChIKey
LVEUHPMMNLURRJ-UHFFFAOYSA-N
Canonic Smiles
NNC(=S)NC1CCCCC1
Isomeric Smiles
NNC(=S)NC1CCCCC1
Calculated Properties
JChem
Acid pKa
13.909074
H Acceptors
1
H Donor
3
LogD (pH = 5.5)
1.2429098
LogD (pH = 7.4)
1.2523843
Log P
1.2525066
Molar Refractivity
51.5285
Polarizability
20.035456
Polar Surface Area
50.08
Rotatable Bonds
1
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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