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Chemical ID: 4720861
Chemical ID:
4720861
Name [?]:
methyl 3-pyrimidin-2-yloxythiophene-2-carboxylate
SMILES [?]:
COC(=O)c1c(ccs1)Oc2ncccn2
InChi [?]:
InChI=1/C10H8N2O3S/c1-14-9(13)8-7(3-6-16-8)15-10-11-4-2-5-12-10/h2-6H,1H3
InChi Info:
AuxInfo=1/0/N:1,14,7,13,15,8,6,5,3,11,12,16,4,2,10,9/E:(4,5)(11,12)/rA:16nCOCOCCCCSOCNCCCN/rB:s1;s2;d3;s3;d5;s6;d7;s5s8;s6;s10;s11;d12;s13;d14;d11s15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H8N2O3S |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.60437 |
Area: | 388.401 |
Solvation: | -3.10565 |
Coulombic: | -40.0894 |
Bond Count [?]
All: | 17 |
Single: | 11 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 236.248 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.22 |
LogP (Chemaxon): | 0.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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