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Chemical ID: 7200563
Chemical ID:
7200563
Name [?]:
4-[hydroxy-(3-methyl-4-propoxy-phenyl)-methylene]-5-(3-nitrophenyl)-1-(1H-pyridin-5-ylmethyl)pyrrolidine-2,3-dione
SMILES [?]:
CCCOc1ccc(cc1C)C(=C2C(N(C(=O)C2=O)Cc3ccc[nH+]c3)c4cccc(c4)[N+](=O)[O-])O
InChi [?]:
InChI=1/C27H25N3O6/c1-3-12-36-22-10-9-20(13-17(22)2)25(31)23-24(19-7-4-8-21(14-19)30(34)35)29(27(33)26(23)32)16-18-6-5-11-28-15-18/h4-11,13-15,24,31H,3,12,16H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,11,2,29,23,22,28,30,7,6,24,3,9,32,26,20,10,21,27,8,31,5,13,14,12,18,16,25,15,33,36,19,17,34,35,4/E:(34,35)/CRV:30.5/rA:36cCCCOCCCCCCCCCCNCOCOCCCCCN+CCCCCCCN+OO-O/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s8;w12;s13;s14;s15;d16;s13s16;d18;s15;s20;s21;d22;s23;d24;d21s25;s14;s27;d28;s29;d30;d27s31;s31;d33;s33;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H26N3O6+ |
All Atoms: | 62 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -27.9036 |
Area: | 725.696 |
Solvation: | -46.046 |
Coulombic: | -50.3399 |
Bond Count [?]
All: | 39 |
Single: | 26 |
Double: | 13 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 488.512 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 3.7 |
LogP (Chemaxon): | 2.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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