Molecule

ID:128679

General Information
Structure
MolImage
Molecular Formula
C₂₃H₃₁NO₄S
Molecular Mass
417.56154
Exact Mass
417.19737948
Charge
0
InChI
InChI=1S/C23H31NO4S/c1-16-10-11-19-18(13-16)22-20(25)14-17(15-21(22)28-23(19,2)3)9-7-5-6-8-12-24-29(4,26)27/h10,14-15,18-19,24-25H,6,8-9,11-13H2,1-4H3
InChIKey
DJTGGIYZQHHLGJ-UHFFFAOYSA-N
Canonic Smiles
CC1=CCC2C(C1)c1c(O)cc(cc1OC2(C)C)CC#CCCCNS(=O)(=O)C
Isomeric Smiles
O=S(=O)(C)NCCCC#CCc1cc(O)c2c(c1)OC(C)(C)C1C2CC(=CC1)C
Calculated Properties
JChem
Acid pKa
9.840444
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.7437377
LogD (pH = 7.4)
3.7421956
Log P
3.7437575
Molar Refractivity
117.3269
Polarizability
45.349957
Polar Surface Area
75.63
Rotatable Bonds
6
Lipinski's Rule of Five
true
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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