Molecule

ID:37597

General Information
Structure
Molecular Formula
C₁₄H₁₆N₄OS
Molecular Mass
288.36804
Exact Mass
288.10448215
Charge
0
InChI
InChI=1S/C14H16N4OS/c1-8-3-4-11(5-9(8)2)18-7-10(6-12(18)19)13-16-17-14(15)20-13/h3-5,10H,6-7H2,1-2H3,(H2,15,17)
InChIKey
ZVEOICMTFYXDAQ-UHFFFAOYSA-N
Canonic Smiles
O=C1CC(CN1c1ccc(c(c1)C)C)c1nnc(s1)N
Isomeric Smiles
N1(C(=O)CC(c2sc(nn2)N)C1)c1cc(c(cc1)C)C
Calculated Properties
JChem
Acid pKa
14.165036
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.657543
LogD (pH = 7.4)
1.6575463
Log P
1.6575464
Molar Refractivity
80.4604
Polarizability
29.360817
Polar Surface Area
72.11
Rotatable Bonds
2
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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