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Chemical ID: 4804172
Chemical ID:
4804172
Name [?]:
None
SMILES [?]:
COc1ccc(cc1)C2c3c(=O)c4ccccc4oc3C(=O)N2CCc5ccccc5
InChi [?]:
InChI=1/C26H21NO4/c1-30-19-13-11-18(12-14-19)23-22-24(28)20-9-5-6-10-21(20)31-25(22)26(29)27(23)16-15-17-7-3-2-4-8-17/h2-14,23H,15-16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,29,28,30,15,16,27,31,14,17,5,7,4,8,25,24,26,6,3,13,18,10,9,11,20,21,23,12,22,2,19/E:(3,4)(7,8)(11,12)(13,14)/rA:31cCOCCCCCCCCCOCCCCCCOCCONCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s18;d10s19;s20;d21;s9s21;s23;s24;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H21NO4 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.2183 |
Area: | 632.54 |
Solvation: | -4.5952 |
Coulombic: | -44.6009 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 411.449 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.2 |
LogP (Chemaxon): | 4.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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