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Chemical ID: 5422821
Chemical ID:
5422821
Name [?]:
2-[[5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile
SMILES [?]:
c1ccc(c(c1)CSc2nnc(o2)Cc3ccc(cc3)Cl)C#N
InChi [?]:
InChI=1/C17H12ClN3OS/c18-15-7-5-12(6-8-15)9-16-20-21-17(22-16)23-11-14-4-2-1-3-13(14)10-19/h1-8H,9,11H2
InChi Info:
AuxInfo=1/0/N:2,1,3,6,16,20,17,19,14,22,7,15,4,5,18,12,9,21,23,11,10,13,8/E:(5,6)(7,8)/rA:23nCCCCCCCSCNNCOCCCCCCCClCN/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s10;d11;s9s12;s12;s14;s15;d16;s17;d18;d15s19;s18;s4;t22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H12ClN3OS |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0315 |
Area: | 564.508 |
Solvation: | -2.08117 |
Coulombic: | -20.8801 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 341.815 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 5.25 |
LogP (Chemaxon): | 4.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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