Molecule

ID:129342

General Information
Structure
Molecular Formula
C₂₅H₃₃N₃O₄S
Molecular Mass
471.61222
Exact Mass
471.21917755
Charge
0
InChI
InChI=1S/C25H33N3O4S/c29-22(30)13-12-19-16-33-25(26-19)27-23(31)20-14-18-10-6-1-2-7-11-21(18)28(24(20)32)15-17-8-4-3-5-9-17/h14,16-17H,1-13,15H2,(H,29,30)(H,26,27,31)
InChIKey
SYBONVBDFTYUQP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1csc(n1)NC(=O)c1cc2CCCCCCc2n(c1=O)CC1CCCCC1
Isomeric Smiles
O=c1c(C(=O)Nc2nc(CCC(=O)O)cs2)cc2c(n1CC1CCCCC1)CCCCCC2
Calculated Properties
JChem
Acid pKa
3.816746
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.8274593
LogD (pH = 7.4)
1.2586374
Log P
4.5135784
Molar Refractivity
129.831
Polarizability
48.92216
Polar Surface Area
99.6
Rotatable Bonds
7
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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