Molecule

ID:116367

General Information
Structure
Molecular Formula
C₁₄H₁₆N₄OS
Molecular Mass
288.36804
Exact Mass
288.10448215
Charge
0
InChI
InChI=1S/C14H16N4OS/c1-19-11-3-4-12-13(9-11)20-14(17-12)16-5-2-7-18-8-6-15-10-18/h3-4,6,8-10H,2,5,7H2,1H3,(H,16,17)
InChIKey
QHOYZXWCDBWHKH-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)sc(n2)NCCCn1cncc1
Isomeric Smiles
c1(nc2c(s1)cc(cc2)OC)NCCCn1cncc1
Calculated Properties
JChem
Acid pKa
15.741872
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.5415436
LogD (pH = 7.4)
2.0109823
Log P
2.0797153
Molar Refractivity
80.0649
Polarizability
31.111073
Polar Surface Area
51.97
Rotatable Bonds
6
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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