Molecule

ID:30007

General Information
Structure
Molecular Formula
C₁₄H₁₇N₃O₂S
Molecular Mass
291.36868
Exact Mass
291.1041478
Charge
0
InChI
InChI=1S/C14H17N3O2S/c18-11(19)6-3-7-15-13-12-9-4-1-2-5-10(9)20-14(12)17-8-16-13/h8H,1-7H2,(H,18,19)(H,15,16,17)
InChIKey
SVEXEHYBLPXJCM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCNc1ncnc2c1c1CCCCc1s2
Isomeric Smiles
c12c(c3c(s1)CCCC3)c(ncn2)NCCCC(=O)O
Calculated Properties
JChem
Acid pKa
4.683506
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.8493165
LogD (pH = 7.4)
0.108412825
Log P
2.535029
Molar Refractivity
79.4816
Polarizability
29.578207
Polar Surface Area
75.11
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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