Molecule

ID:134395

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₉N₃O₄S
Molecular Mass
407.52696
Exact Mass
407.18787742
Charge
0
InChI
InChI=1S/C16H25N3S.C4H4O4/c20-16(10-13-4-2-1-3-5-13)19-8-6-14(7-9-19)15-11-17-12-18-15;5-3(6)1-2-4(7)8/h11-14H,1-10H2,(H,17,18);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKey
REZRBLGMJZZSID-BTJKTKAUSA-N
Canonic Smiles
S=C(N1CCC(CC1)c1c[nH]cn1)CC1CCCCC1.OC(=O)/C=C\C(=O)O
Isomeric Smiles
c1c(nc[nH]1)C1CCN(CC1)C(=S)CC1CCCCC1.C(=C\C(=O)O)\C(=O)O
Calculated Properties
JChem
Acid pKa
13.071338
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.1222005
LogD (pH = 7.4)
2.8444772
Log P
2.8916395
Molar Refractivity
87.37
Polarizability
34.209297
Polar Surface Area
31.92
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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