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Chemical ID: 5992844
Chemical ID:
5992844
Name [?]:
N-(5-benzo[1,3]dioxol-5-yl-1,3,4-thiadiazol-2-yl)-1-(2-furylcarbonyl)pyrrolidine-2-carboxamide
SMILES [?]:
c1cc(oc1)C(=O)N2CCCC2C(=O)Nc3nnc(s3)c4ccc5c(c4)OCO5
InChi [?]:
InChI=1/C19H16N4O5S/c24-16(12-3-1-7-23(12)18(25)14-4-2-8-26-14)20-19-22-21-17(29-19)11-5-6-13-15(9-11)28-10-27-13/h2,4-6,8-9,12H,1,3,7,10H2,(H,20,22,24)
InChi Info:
AuxInfo=1/1/N:10,1,11,2,22,23,9,5,26,28,21,12,24,3,25,13,19,6,16,15,18,17,8,14,7,4,29,27,20/rA:29cCCCOCCONCCCCCONCNNCSCCCCCCOCO/rB:s1;d2;s3;d1s4;s3;d6;s6;s8;s9;s10;s8s11;s12;d13;s13;s15;d16;s17;d18;s16s19;s19;s21;d22;s23;d24;d21s25;s25;s27;s24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16N4O5S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.10991 |
Area: | 616.499 |
Solvation: | -6.30256 |
Coulombic: | -65.9275 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 412.42 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.56 |
LogP (Chemaxon): | 1.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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