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Chemical ID: 7080503
Chemical ID:
7080503
Name [?]:
None
SMILES [?]:
Cc1ccc2c(c1)c(=O)c3c(o2)C(=O)N(C3c4cccc(c4)[N+](=O)[O-])CCCOC
InChi [?]:
InChI=1/C22H20N2O6/c1-13-7-8-17-16(11-13)20(25)18-19(14-5-3-6-15(12-14)24(27)28)23(9-4-10-29-2)22(26)21(18)30-17/h3,5-8,11-12,19H,4,9-10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,30,19,27,18,20,3,4,26,28,7,22,2,17,21,6,5,10,16,8,11,13,15,23,9,14,24,25,29,12/E:(27,28)/CRV:24.5/rA:30cCCCCCCCCOCCOCONCCCCCCCN+OO-CCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;d10;s5s11;s11;d13;s13;s10s15;s16;s17;d18;s19;d20;d17s21;s21;d23;s23;s15;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H20N2O6 |
All Atoms: | 50 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.33362 |
Area: | 630.529 |
Solvation: | -10.4296 |
Coulombic: | -53.8117 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 408.404 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 2.79 |
LogP (Chemaxon): | 2.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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