Molecule

ID:3649

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₉ClN₆OS
Molecular Mass
485.04466
Exact Mass
484.18120826
Charge
0
InChI
InChI=1S/C24H29ClN6OS/c25-20-7-3-18(4-8-20)2-1-17-33-24-29-22(27-12-11-19-5-9-21(32)10-6-19)28-23(30-24)31-15-13-26-14-16-31/h3-10,26,32H,1-2,11-17H2,(H,27,28,29,30)
InChIKey
AIBKIFHSQQYXLG-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)CCNc1nc(SCCCc2ccc(cc2)Cl)nc(n1)N1CCNCC1
Isomeric Smiles
Oc1ccc(CCNc2nc(SCCCc3ccc(Cl)cc3)nc(n2)N2CCNCC2)cc1
Calculated Properties
JChem
Acid pKa
10.260717
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
3.1425946
LogD (pH = 7.4)
4.943001
Log P
6.043618
Molar Refractivity
140.6674
Polarizability
51.87615
Polar Surface Area
86.2
Rotatable Bonds
10
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
4.83
LOG S
-5.01
Solubility (Water)
4.71e-03 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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