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Chemical ID: 7313870
Chemical ID:
7313870
Name [?]:
1-[5-[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
SMILES [?]:
Cc1c(c([nH]c1C(=O)CSc2nnc(o2)c3ccc(cc3)Cl)C)C(=O)C
InChi [?]:
InChI=1/C18H16ClN3O3S/c1-9-15(11(3)23)10(2)20-16(9)14(24)8-26-18-22-21-17(25-18)12-4-6-13(19)7-5-12/h4-7,20H,8H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,23,26,17,21,18,20,9,2,4,24,16,19,7,3,6,14,11,22,5,13,12,25,8,15,10/E:(4,5)(6,7)/rA:26nCCCCNCCOCSCNNCOCCCCCCClCCOC/rB:s1;s2;d3;s4;d2s5;s6;d7;s7;s9;s10;d11;s12;d13;s11s14;s14;s16;d17;s18;d19;d16s20;s19;s4;s3;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16ClN3O3S |
All Atoms: | 42 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7418 |
Area: | 616.62 |
Solvation: | -3.67368 |
Coulombic: | -41.9772 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 389.857 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.27 |
LogP (Chemaxon): | 2.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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