Molecule

ID:4595

General Information
Structure
Molecular Formula
C₁₃H₁₉N₅S
Molecular Mass
277.38846
Exact Mass
277.13611663
Charge
0
InChI
InChI=1S/C13H19N5S/c1-17-6-8-18(9-7-17)12-5-3-2-4-11(12)10-15-16-13(14)19/h2-5H,6-10H2,1H3,(H2,14,19)/b16-15-
InChIKey
KAASZVAHBVMHCO-NXVVXOECSA-N
Canonic Smiles
CN1CCN(CC1)c1ccccc1C/N=N\C(=S)N
Isomeric Smiles
c1cc(c(cc1)C/N=N\C(=S)N)N1CCN(CC1)C
Calculated Properties
JChem
Acid pKa
11.824799
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.50140077
LogD (pH = 7.4)
1.2215815
Log P
1.7442329
Molar Refractivity
83.0215
Polarizability
31.442791
Polar Surface Area
57.22
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.44
LOG S
-3.37
Solubility (Water)
1.18e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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