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Chemical ID: 5315632
Chemical ID:
5315632
Name [?]:
2-(2-chlorophenyl)-5-prop-2-ynylsulfanyl-1,3,4-oxadiazole
SMILES [?]:
C#CCSc1nnc(o1)c2ccccc2Cl
InChi [?]:
InChI=1/C11H7ClN2OS/c1-2-7-16-11-14-13-10(15-11)8-5-3-4-6-9(8)12/h1,3-6H,7H2
InChi Info:
AuxInfo=1/0/N:1,2,12,13,11,14,3,10,15,8,5,16,7,6,9,4/rA:16nCCCSCNNCOCCCCCCCl/rB:t1;s2;s3;s4;d5;s6;d7;s5s8;s8;s10;d11;s12;d13;d10s14;s15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H7ClN2OS |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.46704 |
Area: | 433.078 |
Solvation: | -1.35991 |
Coulombic: | -19.3337 |
Bond Count [?]
All: | 17 |
Single: | 11 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 250.705 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 4.27 |
LogP (Chemaxon): | 3.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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