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Chemical ID: 4132963
Chemical ID:
4132963
Name [?]:
4-(2-furylcarbonyl)-3-hydroxy-1-(tetrahydrofuran-2-ylmethyl)-5-(2-thienyl)-5H-pyrrol-2-one
SMILES [?]:
c1cc(oc1)C(=O)C2=C(C(=O)N(C2c3cccs3)CC4CCCO4)O
InChi [?]:
InChI=1/C18H17NO5S/c20-16(12-5-2-8-24-12)14-15(13-6-3-9-25-13)19(18(22)17(14)21)10-11-4-1-7-23-11/h2-3,5-6,8-9,11,15,21H,1,4,7,10H2
InChi Info:
AuxInfo=1/0/N:22,1,16,21,2,15,23,5,17,19,20,3,14,8,13,6,9,10,12,7,25,11,24,4,18/rA:25cCCCOCCOCCCONCCCCCSCCCCCOO/rB:s1;d2;s3;d1s4;s3;d6;s6;d8;s9;d10;s10;s8s12;s13;d14;s15;d16;s14s17;s12;s19;s20;s21;s22;s20s23;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17NO5S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.81986 |
Area: | 546.369 |
Solvation: | -4.83938 |
Coulombic: | -59.0254 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 359.397 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.31 |
LogP (Chemaxon): | 0.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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