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Chemical ID: 7398900
Chemical ID:
7398900
Name [?]:
6-hydroxy-2-[(3-methyl-2-thienyl)methylene]-7-(pyrrolidin-1-ylmethyl)benzofuran-3-one
SMILES [?]:
Cc1ccsc1C=C2C(=O)c3ccc(c(c3O2)CN4CCCC4)O
InChi [?]:
InChI=1/C19H19NO3S/c1-12-6-9-24-17(12)10-16-18(22)13-4-5-15(21)14(19(13)23-16)11-20-7-2-3-8-20/h4-6,9-10,21H,2-3,7-8,11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,21,22,12,13,3,20,23,4,7,18,2,11,15,14,8,6,9,16,19,24,10,17,5/E:(2,3)(7,8)/rA:24nCCCCSCCCCOCCCCCCOCNCCCCO/rB:s1;s2;d3;s4;d2s5;s6;w7;s8;d9;s9;s11;d12;s13;d14;d11s15;s8s16;s15;s18;s19;s20;s21;s19s22;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19NO3S |
All Atoms: | 43 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.17227 |
Area: | 509.844 |
Solvation: | -3.57381 |
Coulombic: | -38.2355 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 341.425 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.65 |
LogP (Chemaxon): | 3.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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