Molecule

ID:121981

General Information
Structure
Molecular Formula
C₂₁H₃₀N₄O₄S
Molecular Mass
434.5523
Exact Mass
434.19877646
Charge
0
InChI
InChI=1S/C21H30N4O4S/c1-7-14-10-8-9-11-15(14)22-16(26)12-30-20-25-24-18(28-20)17(13(2)3)23-19(27)29-21(4,5)6/h8-11,13,17H,7,12H2,1-6H3,(H,22,26)(H,23,27)/t17-/m0/s1
InChIKey
YLEKWVKEYNLMIN-KRWDZBQOSA-N
Canonic Smiles
CCc1ccccc1NC(=O)CSc1nnc(o1)[C@H](C(C)C)NC(=O)OC(C)(C)C
Isomeric Smiles
c1(oc(nn1)SCC(=O)Nc1c(CC)cccc1)[C@@H](NC(=O)OC(C)(C)C)C(C)C
Calculated Properties
JChem
Acid pKa
12.7066
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.9733858
LogD (pH = 7.4)
3.973384
Log P
3.9733858
Molar Refractivity
119.5304
Polarizability
45.118492
Polar Surface Area
106.35
Rotatable Bonds
10
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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