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Chemical ID: 5699262
Chemical ID:
5699262
Name [?]:
(4-chlorophenyl)-[2-(2-methoxyphenyl)-4,5-dioxo-1-(1H-pyridin-5-ylmethyl)pyrrolidin-3-ylidene]-methanolate
SMILES [?]:
COc1ccccc1C2C(=C(c3ccc(cc3)Cl)[O-])C(=O)C(=O)N2Cc4ccc[nH+]c4
InChi [?]:
InChI=1/C24H19ClN2O4/c1-31-19-7-3-2-6-18(19)21-20(22(28)16-8-10-17(25)11-9-16)23(29)24(30)27(21)14-15-5-4-12-26-13-15/h2-13,21,28H,14H2,1H3
InChi Info:
AuxInfo=1/1/N:1,6,5,28,27,7,4,13,17,14,16,29,31,25,26,12,15,8,3,10,9,11,20,22,18,30,24,19,21,23,2/E:(8,9)(10,11)/rA:31cCOCCCCCCCCCCCCCCCClO-COCONCCCCCN+C/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;w10;s11;s12;d13;s14;d15;d12s16;s15;s11;s10;d20;s20;d22;s9s22;s24;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H19ClN2O4 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -40.1982 |
Area: | 597.388 |
Solvation: | -55.1329 |
Coulombic: | -36.7021 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 434.871 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.55 |
LogP (Chemaxon): | 1.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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