Molecule

ID:52090

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₉NS
Molecular Mass
327.52666
Exact Mass
327.20207093
Charge
0
InChI
InChI=1S/C21H29NS/c1-15(2)16-6-8-18-17(12-16)7-9-19-20(3,13-22-14-23)10-5-11-21(18,19)4/h6,8,12,15,19H,5,7,9-11,13H2,1-4H3/t19-,20+,21+/m0/s1
InChIKey
AKTYQDWLPBOJTD-PWRODBHTSA-N
Canonic Smiles
S=C=NC[C@@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(C)C)C
Isomeric Smiles
C([C@]1(C)[C@H]2[C@@](c3ccc(C(C)C)cc3CC2)(CCC1)C)N=C=S
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
6.864528
LogD (pH = 7.4)
6.864528
Log P
6.864528
Molar Refractivity
102.5693
Polarizability
40.209534
Polar Surface Area
12.36
Rotatable Bonds
3
Lipinski's Rule of Five
false
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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