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Chemical ID: 6143405
Chemical ID:
6143405
Name [?]:
3,3,6,6-tetramethyl-9-(3-nitrophenyl)-2,4,5,7-tetrahydroacridine-1,8-dione oxime
SMILES [?]:
CC1(Cc2c(c(c3c(n2)CC(CC3=NO)(C)C)c4cccc(c4)[N+](=O)[O-])C(=NO)C1)C
InChi [?]:
InChI=1/C23H26N4O4/c1-22(2)9-15-20(17(11-22)25-28)19(13-6-5-7-14(8-13)27(30)31)21-16(24-15)10-23(3,4)12-18(21)26-29/h5-8,28-29H,9-12H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,31,16,17,20,19,21,23,3,10,30,12,18,22,4,8,27,13,6,5,7,2,11,9,28,14,24,29,15,25,26/E:(1,2,3,4)(9,10)(11,12)(15,16)(17,18)(20,21)(22,23)(25,26)(28,29)(30,31)/CRV:27.5/rA:31nCCCCCCCCNCCCCNOCCCCCCCCN+OO-CNOCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s10;s11;s7s12;w13;s14;s11;s11;s6;s18;d19;s20;d21;d18s22;s22;d24;s24;s5;w27;s28;s2s27;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H26N4O4 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.81605 |
Area: | 563.573 |
Solvation: | -8.27328 |
Coulombic: | -42.4965 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 2 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 422.477 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 5.12 |
LogP (Chemaxon): | 3.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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