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Chemical ID: 5715542
Chemical ID:
5715542
Name [?]:
[2-(3-methoxyphenyl)-1-[2-(1-oxa-4-azoniacyclohex-4-yl)ethyl]-4,5-dioxo-pyrrolidin-3-ylidene]-phenyl-methanolate
SMILES [?]:
COc1cccc(c1)C2C(=C(c3ccccc3)[O-])C(=O)C(=O)N2CC[NH+]4CCOCC4
InChi [?]:
InChI=1/C24H26N2O5/c1-30-19-9-5-8-18(16-19)21-20(22(27)17-6-3-2-4-7-17)23(28)24(29)26(21)11-10-25-12-14-31-15-13-25/h2-9,16,21,27H,10-15H2,1H3
InChi Info:
AuxInfo=1/1/N:1,15,14,16,5,13,17,6,4,25,24,27,31,28,30,8,12,7,3,10,9,11,19,21,26,23,18,20,22,2,29/E:(3,4)(6,7)(12,13)(14,15)/rA:31cCOCCCCCCCCCCCCCCCO-COCONCCN+CCOCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;w10;s11;s12;d13;s14;d15;d12s16;s11;s10;d19;s19;d21;s9s21;s23;s24;s25;s26;s27;s28;s29;s26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H26N2O5 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -43.5135 |
Area: | 619.085 |
Solvation: | -58.9906 |
Coulombic: | -15.5107 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 422.474 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 1.92 |
LogP (Chemaxon): | 0.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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