Molecule

ID:316

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₄ClN₃S
Molecular Mass
373.94266
Exact Mass
373.13794646
Charge
0
InChI
InChI=1S/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3
InChIKey
WIKYUJGCLQQFNW-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(Cl)cc2
Isomeric Smiles
Clc1cc2N(CCCN3CCN(CC3)C)c3c(Sc2cc1)cccc3
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.5868546
LogD (pH = 7.4)
3.352362
Log P
4.3821197
Molar Refractivity
109.8064
Polarizability
42.294575
Polar Surface Area
9.72
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.67
LOG S
-4.53
Solubility (Water)
1.10e-02 g/l
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...