Molecule

ID:116302

General Information
Structure
Molecular Formula
C₁₄H₁₃N₃OS
Molecular Mass
271.33752
Exact Mass
271.07793305
Charge
0
InChI
InChI=1S/C14H13N3OS/c1-18-11-5-6-13-12(8-11)17-14(19-13)16-9-10-4-2-3-7-15-10/h2-8H,9H2,1H3,(H,16,17)
InChIKey
FMIJYSFQLJIVOO-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)nc(s2)NCc1ccccn1
Isomeric Smiles
c1(nc2c(s1)ccc(c2)OC)NCc1ncccc1
Calculated Properties
JChem
Acid pKa
13.925367
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.6917489
LogD (pH = 7.4)
2.7009823
Log P
2.7011013
Molar Refractivity
75.1925
Polarizability
29.796522
Polar Surface Area
47.04
Rotatable Bonds
4
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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