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Chemical ID: 7400501
Chemical ID:
7400501
Name [?]:
3-[[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[3-(trifluoromethyl)phenyl]-pyrrolidine-2,5-dione
SMILES [?]:
c1ccc(c(c1)c2nnc(o2)SC3CC(=O)N(C3=O)c4cccc(c4)C(F)(F)F)O
InChi [?]:
InChI=1/C19H12F3N3O4S/c20-19(21,22)10-4-3-5-11(8-10)25-15(27)9-14(17(25)28)30-18-24-23-16(29-18)12-6-1-2-7-13(12)26/h1-8,14,26H,9H2
InChi Info:
AuxInfo=1/0/N:1,2,22,23,21,6,3,25,14,24,20,5,4,13,15,7,18,10,26,27,28,29,8,9,17,30,16,19,11,12/E:(20,21,22)/rA:30cCCCCCCCNNCOSCCCONCOCCCCCCCFFFO/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;d9;s7s10;s10;s12;s13;s14;d15;s15;s13s17;d18;s17;s20;d21;s22;d23;d20s24;s24;s26;s26;s26;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H12F3N3O4S |
All Atoms: | 42 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.46001 |
Area: | 598.454 |
Solvation: | -5.50133 |
Coulombic: | -72.5687 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 435.378 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.14 |
LogP (Chemaxon): | 3.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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