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Chemical ID: 4895913
Chemical ID:
4895913
Name [?]:
None
SMILES [?]:
Cc1ccc2c(c1)c(=O)c3c(o2)C(=O)N(C3c4ccc(cc4)[N+](=O)[O-])Cc5ccco5
InChi [?]:
InChI=1/C23H16N2O6/c1-13-4-9-18-17(11-13)21(26)19-20(14-5-7-15(8-6-14)25(28)29)24(23(27)22(19)31-18)12-16-3-2-10-30-16/h2-11,20H,12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,29,28,3,18,22,19,21,4,30,7,26,2,17,20,27,6,5,10,16,8,11,13,15,23,9,14,24,25,31,12/E:(5,6)(7,8)(28,29)/CRV:25.5/rA:31cCCCCCCCCOCCOCONCCCCCCCN+OO-CCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;d10;s5s11;s11;d13;s13;s10s15;s16;s17;d18;s19;d20;d17s21;s20;d23;s23;s15;s26;d27;s28;d29;s27s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H16N2O6 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 4.99189 |
Area: | 616.28 |
Solvation: | -10.4151 |
Coulombic: | -52.565 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 416.383 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.03 |
LogP (Chemaxon): | 3.8 |
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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