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Chemical ID: 7382629
Chemical ID:
7382629
Name [?]:
3-[[4-(2-furylcarbonyl)piperazin-1-yl]carbonylmethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one
SMILES [?]:
c1cc(oc1)C(=O)N2CCN(CC2)C(=O)CC3C(=O)NC4CCCCC4N3
InChi [?]:
InChI=1/C19H26N4O4/c24-17(12-15-18(25)21-14-5-2-1-4-13(14)20-15)22-7-9-23(10-8-22)19(26)16-6-3-11-27-16/h3,6,11,13-15,20H,1-2,4-5,7-10,12H2,(H,21,25)
InChi Info:
AuxInfo=1/1/N:24,23,1,25,22,2,10,12,9,13,5,16,26,21,17,3,14,18,6,27,20,11,8,15,19,7,4/E:(7,8)(9,10)/rA:27cCCCOCCONCCNCCCOCCCONCCCCCCN/rB:s1;d2;s3;d1s4;s3;d6;s6;s8;s9;s10;s11;s8s12;s11;d14;s14;s16;s17;d18;s18;s20;s21;s22;s23;s24;s21s25;s17s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H26N4O4 |
All Atoms: | 53 |
Heavy Atoms: | 27 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 10.3368 |
Area: | 571.724 |
Solvation: | -3.95628 |
Coulombic: | -70.8779 |
Bond Count [?]
All: | 30 |
Single: | 25 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 374.434 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | -0.49 |
LogP (Chemaxon): | -0.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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