Molecule

ID:589

General Information
Structure
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Molecular Formula
C₂₂H₃₀N₂O₂S
Molecular Mass
386.5508
Exact Mass
386.20279921
Charge
0
InChI
InChI=1S/C22H30N2O2S/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20/h4-10,17H,3,11-16,18H2,1-2H3
InChIKey
GGCSSNBKKAUURC-UHFFFAOYSA-N
Canonic Smiles
COCC1(CCN(CC1)CCc1cccs1)N(c1ccccc1)C(=O)CC
Isomeric Smiles
s1c(CCN2CCC(N(c3ccccc3)C(=O)CC)(CC2)COC)ccc1
Calculated Properties
JChem
LogD (pH = 7.4)
2.13
LogD (pH = 5.5)
0.48
Log P
3.61
Rotatable Bonds
8
H Donor
0
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
8.86
Polar Surface Area
32.78
Polarizability
44.17
Molar Refractivity
111.42
LOG S
-4.09
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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