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Chemical ID: 5973579
Chemical ID:
5973579
Name [?]:
8-acetyl-5-[(5-pyrrolidin-1-ylcarbonyl-2-furyl)methyl]-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-4-one
SMILES [?]:
CC(=O)c1ccc2c(c1)N(C(=O)CO2)Cc3ccc(o3)C(=O)N4CCCC4
InChi [?]:
InChI=1/C20H20N2O5/c1-13(23)14-4-6-17-16(10-14)22(19(24)12-26-17)11-15-5-7-18(27-15)20(25)21-8-2-3-9-21/h4-7,10H,2-3,8-9,11-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,25,26,5,17,6,18,24,27,9,15,13,2,4,16,8,7,19,11,21,23,10,3,12,22,14,20/E:(2,3)(8,9)/rA:27nCCOCCCCCCNCOCOCCCCCOCONCCCC/rB:s1;d2;s2;s4;d5;s6;d7;d4s8;s8;s10;d11;s11;s7s13;s10;s15;d16;s17;d18;s16s19;s19;d21;s21;s23;s24;s25;s23s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20N2O5 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.73484 |
Area: | 544.254 |
Solvation: | -4.87151 |
Coulombic: | -57.378 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 368.383 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 1.11 |
LogP (Chemaxon): | -0.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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