Molecule

ID:17528

General Information
Structure
Molecular Formula
C₁₀H₁₈N₄S
Molecular Mass
226.34172
Exact Mass
226.1252176
Charge
0
InChI
InChI=1S/C10H18N4S/c1-8-2-5-14(6-3-8)7-4-9-12-13-10(11)15-9/h8H,2-7H2,1H3,(H2,11,13)
InChIKey
UGOZLQYAESVSLA-UHFFFAOYSA-N
Canonic Smiles
CC1CCN(CC1)CCc1nnc(s1)N
Isomeric Smiles
N1(CCc2sc(nn2)N)CCC(CC1)C
Calculated Properties
JChem
Acid pKa
14.9747715
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.9096943
LogD (pH = 7.4)
-0.16445625
Log P
0.99257714
Molar Refractivity
64.8226
Polarizability
23.837036
Polar Surface Area
55.04
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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