Molecule
ID:121972
General Information
Molecular Formula
C₂₁H₂₈N₄O₄S
Molecular Mass
432.53642
Exact Mass
432.1831264
Charge
0
InChI
InChI=1S/C21H28N4O4S/c1-13-8-9-14(2)15(11-13)22-17(26)12-30-19-24-23-18(28-19)16-7-6-10-25(16)20(27)29-21(3,4)5/h8-9,11,16H,6-7,10,12H2,1-5H3,(H,22,26)/t16-/m0/s1
InChIKey
QCKSXHOIXVKAHA-INIZCTEOSA-N
Canonic Smiles
O=C(Nc1cc(C)ccc1C)CSc1nnc(o1)[C@@H]1CCCN1C(=O)OC(C)(C)C
Isomeric Smiles
c1(oc(nn1)SCC(=O)Nc1c(ccc(c1)C)C)[C@H]1N(C(=O)OC(C)(C)C)CCC1
Calculated Properties
JChem
Acid pKa
13.767807
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.427409
LogD (pH = 7.4)
3.4274087
Log P
3.427409
Molar Refractivity
118.6641
Polarizability
44.326042
Polar Surface Area
97.56
Rotatable Bonds
7
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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