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Chemical ID: 7039989
Chemical ID:
7039989
Name [?]:
methyl 4-[3-[4-(4-nitrobenzoyl)oxyphenyl]-3-oxo-prop-1-enyl]benzoate
SMILES [?]:
COC(=O)c1ccc(cc1)C=CC(=O)c2ccc(cc2)OC(=O)c3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C24H17NO7/c1-31-23(27)18-5-2-16(3-6-18)4-15-22(26)17-9-13-21(14-10-17)32-24(28)19-7-11-20(12-8-19)25(29)30/h2-15H,1H3
InChi Info:
AuxInfo=1/0/N:1,7,9,11,6,10,25,29,16,20,26,28,17,19,12,8,15,5,24,27,18,13,3,22,30,14,4,23,31,32,2,21/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(29,30)/CRV:25.5/rA:32nCOCOCCCCCCCCCOCCCCCCOCOCCCCCCN+OO-/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;w11;s12;d13;s13;s15;d16;s17;d18;d15s19;s18;s21;d22;s22;s24;d25;s26;d27;d24s28;s27;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H17NO7 |
All Atoms: | 49 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.90096 |
Area: | 701.875 |
Solvation: | -9.6459 |
Coulombic: | -61.038 |
Bond Count [?]
All: | 34 |
Single: | 20 |
Double: | 14 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 431.394 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 8 |
XLogP: | 5.05 |
LogP (Chemaxon): | 4.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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