Molecule
ID:121961
General Information
Molecular Formula
C₂₂H₃₂N₄O₄S
Molecular Mass
448.57888
Exact Mass
448.21442652
Charge
0
InChI
InChI=1S/C22H32N4O4S/c1-8-14(3)18(24-20(28)30-22(5,6)7)19-25-26-21(29-19)31-12-17(27)23-16-11-13(2)9-10-15(16)4/h9-11,14,18H,8,12H2,1-7H3,(H,23,27)(H,24,28)/t14?,18-/m0/s1
InChIKey
MVMDECIMXWXGAN-IBYPIGCZSA-N
Canonic Smiles
CCC([C@@H](c1nnc(o1)SCC(=O)Nc1cc(C)ccc1C)NC(=O)OC(C)(C)C)C
Isomeric Smiles
c1(oc(nn1)SCC(=O)Nc1c(ccc(c1)C)C)[C@@H](NC(=O)OC(C)(C)C)C(CC)C
Calculated Properties
JChem
Acid pKa
12.788491
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
4.4868073
LogD (pH = 7.4)
4.4868054
Log P
4.4868073
Molar Refractivity
124.5716
Polarizability
46.87873
Polar Surface Area
106.35
Rotatable Bonds
10
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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