Molecule
ID:121974
General Information
Molecular Formula
C₂₅H₂₈N₄O₃S
Molecular Mass
464.57982
Exact Mass
464.18821178
Charge
0
InChI
InChI=1S/C25H28N4O3S/c1-16-8-7-9-17(12-16)15-33-24-29-28-22(31-24)21(27-23(30)32-25(2,3)4)13-18-14-26-20-11-6-5-10-19(18)20/h5-12,14,21,26H,13,15H2,1-4H3,(H,27,30)/t21-/m0/s1
InChIKey
QHEPQCQGJPOYHC-NRFANRHFSA-N
Canonic Smiles
O=C(OC(C)(C)C)N[C@H](c1nnc(o1)SCc1cccc(c1)C)Cc1c[nH]c2c1cccc2
Isomeric Smiles
c1(oc(nn1)SCc1cc(ccc1)C)[C@@H](NC(=O)OC(C)(C)C)Cc1c[nH]c2c1cccc2
Calculated Properties
JChem
Acid pKa
13.122306
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
5.416154
LogD (pH = 7.4)
5.4161534
Log P
5.416154
Molar Refractivity
131.7916
Polarizability
51.30357
Polar Surface Area
93.04
Rotatable Bonds
9
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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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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