Chemical ID: 5699262

COc1ccccc1C2C(=C(c3ccc(cc3)Cl)[O-])C(=O)C(=O)N2Cc4ccc[nH+]c4
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

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Descriptor Annotations

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