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Chemical ID: 5267611
Chemical ID:
5267611
Name [?]:
4-[[5-(1-naphthyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl thiophene-2-carboxylate
SMILES [?]:
c1ccc2c(c1)cccc2c3nnc(o3)SCC#CCOC(=O)c4cccs4
InChi [?]:
InChI=1/C21H14N2O3S2/c24-20(18-11-6-14-27-18)25-12-3-4-13-28-21-23-22-19(26-21)17-10-5-8-15-7-1-2-9-16(15)17/h1-2,5-11,14H,12-13H2
InChi Info:
AuxInfo=1/0/N:1,2,19,18,8,26,6,7,3,9,25,20,17,27,5,4,10,24,11,22,14,12,13,23,21,15,28,16/rA:28nCCCCCCCCCCCNNCOSCCCCOCOCCCCS/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s10;d11;s12;d13;s11s14;s14;s16;s17;t18;s19;s20;s21;d22;s22;d24;s25;d26;s24s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H14N2O3S2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.954 |
Area: | 662.356 |
Solvation: | -2.60494 |
Coulombic: | -39.5816 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 406.48 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.75 |
LogP (Chemaxon): | 4.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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