Molecule

ID:116371

General Information
Structure
Molecular Formula
C₁₄H₁₅ClN₄S
Molecular Mass
306.8137
Exact Mass
306.07059518
Charge
0
InChI
InChI=1S/C14H15ClN4S/c1-10-11(15)3-4-12-13(10)18-14(20-12)17-5-2-7-19-8-6-16-9-19/h3-4,6,8-9H,2,5,7H2,1H3,(H,17,18)
InChIKey
JHFSMAOFMFRMSR-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1C)nc(s2)NCCCn1cncc1
Isomeric Smiles
n1c2c(c(ccc2sc1NCCCn1cncc1)Cl)C
Calculated Properties
JChem
Acid pKa
16.197792
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.8182495
LogD (pH = 7.4)
3.2861397
Log P
3.3548527
Molar Refractivity
83.4477
Polarizability
32.232113
Polar Surface Area
42.74
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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