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Chemical ID: 4402001
Chemical ID:
4402001
Name [?]:
3-hydroxy-1-(2-methoxyethyl)-4-(4-methoxy-3-methyl-benzoyl)-5-(3-nitrophenyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1cc(ccc1OC)C(=O)C2=C(C(=O)N(C2c3cccc(c3)[N+](=O)[O-])CCOC)O
InChi [?]:
InChI=1/C22H22N2O7/c1-13-11-15(7-8-17(13)31-3)20(25)18-19(14-5-4-6-16(12-14)24(28)29)23(9-10-30-2)22(27)21(18)26/h4-8,11-12,19,26H,9-10H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,30,9,20,19,21,5,6,27,28,3,23,2,18,4,22,7,12,17,10,13,14,16,24,11,31,15,25,26,29,8/E:(28,29)/CRV:24.5/rA:31cCCCCCCCOCCOCCCONCCCCCCCN+OO-CCOCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s4;d10;s10;d12;s13;d14;s14;s12s16;s17;s18;d19;s20;d21;d18s22;s22;d24;s24;s16;s27;s28;s29;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22N2O7 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 4.60963 |
Area: | 643.815 |
Solvation: | -11.4858 |
Coulombic: | -69.2438 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 426.419 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 2.92 |
LogP (Chemaxon): | 2.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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