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Chemical ID: 7154648
Chemical ID:
7154648
Name [?]:
4-benzoyl-3-hydroxy-5-(4-methoxyphenyl)-1-[2-(1-oxa-4-azoniacyclohex-4-yl)ethyl]-5H-pyrrol-2-one
SMILES [?]:
COc1ccc(cc1)C2C(=C(C(=O)N2CC[NH+]3CCOCC3)O)C(=O)c4ccccc4
InChi [?]:
InChI=1/C24H26N2O5/c1-30-19-9-7-17(8-10-19)21-20(22(27)18-5-3-2-4-6-18)23(28)24(29)26(21)12-11-25-13-15-31-16-14-25/h2-10,21,28H,11-16H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,29,28,30,27,31,5,7,4,8,16,15,18,22,19,21,6,26,3,10,9,24,11,12,17,14,25,23,13,2,20/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/rA:31cCOCCCCCCCCCCONCCN+CCOCCOCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d12;s9s12;s14;s15;s16;s17;s18;s19;s20;s17s21;s11;s10;d24;s24;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H27N2O5+ |
All Atoms: | 58 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -22.5382 |
Area: | 638.493 |
Solvation: | -38.5005 |
Coulombic: | -24.8424 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 423.482 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 2.57 |
LogP (Chemaxon): | 0.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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