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Chemical ID: 4756171
Chemical ID:
4756171
Name [?]:
2-furyl-[3-(2-thienyl)pyrazol-1-yl]-methanone
SMILES [?]:
c1cc(oc1)C(=O)n2ccc(n2)c3cccs3
InChi [?]:
InChI=1/C12H8N2O2S/c15-12(10-3-1-7-16-10)14-6-5-9(13-14)11-4-2-8-17-11/h1-8H
InChi Info:
AuxInfo=1/0/N:1,15,2,14,10,9,5,16,11,3,13,6,12,8,7,4,17/rA:17nCCCOCCONCCCNCCCCS/rB:s1;d2;s3;d1s4;s3;d6;s6;s8;d9;s10;s8d11;s11;d13;s14;d15;s13s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H8N2O2S |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.74052 |
Area: | 420.316 |
Solvation: | -2.76738 |
Coulombic: | -24.8127 |
Bond Count [?]
All: | 19 |
Single: | 12 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 244.27 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 1.66 |
LogP (Chemaxon): | 2.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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