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Chemical ID: 5178825
Chemical ID:
5178825
Name [?]:
ethyl 1-(9,10-dioxo-1-anthryl)piperidine-3-carboxylate
SMILES [?]:
CCOC(=O)C1CCCN(C1)c2cccc3c2C(=O)c4ccccc4C3=O
InChi [?]:
InChI=1/C22H21NO4/c1-2-27-22(26)14-7-6-12-23(13-14)18-11-5-10-17-19(18)21(25)16-9-4-3-8-15(16)20(17)24/h3-5,8-11,14H,2,6-7,12-13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,23,22,14,8,7,24,21,15,13,9,11,6,25,20,16,12,17,26,18,4,10,27,19,5,3/rA:27cCCOCOCCCCNCCCCCCCCOCCCCCCCO/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s6s10;s10;s12;d13;s14;d15;d12s16;s17;d18;s18;s20;d21;s22;d23;d20s24;s16s25;d26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21NO4 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.99299 |
Area: | 561.076 |
Solvation: | -4.0339 |
Coulombic: | -42.0402 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 363.406 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.98 |
LogP (Chemaxon): | 3.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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