Molecule

ID:4644

General Information
Structure
Molecular Formula
C₁₇H₂₂N₄O₂S
Molecular Mass
346.44718
Exact Mass
346.14634696
Charge
0
InChI
InChI=1S/C17H22N4O2S/c1-5-11(3)20-17-19-9-14(24-17)16(23)21-13-8-12(15(22)18-4)7-6-10(13)2/h6-9,11H,5H2,1-4H3,(H,18,22)(H,19,20)(H,21,23)/t11-/m1/s1
InChIKey
OYOUIHFZUAKCEF-LLVKDONJSA-N
Canonic Smiles
CC[C@H](Nc1ncc(s1)C(=O)Nc1cc(ccc1C)C(=O)NC)C
Isomeric Smiles
c1cc(c(cc1C(=O)NC)NC(=O)c1cnc(N[C@H](C)CC)s1)C
Calculated Properties
JChem
Acid pKa
9.97458
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.896887
LogD (pH = 7.4)
2.8959348
Log P
2.8970342
Molar Refractivity
98.9588
Polarizability
35.70214
Polar Surface Area
83.12
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.83
LOG S
-4.77
Solubility (Water)
5.82e-03 g/l
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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