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Chemical ID: 5172457
Chemical ID:
5172457
Name [?]:
None
SMILES [?]:
C[n+]1cc2cc(c(cc2c3c1c4cc(c(cc4cc3)OC)OC)OC)OC
InChi [?]:
InChI=1/C22H22NO4/c1-23-12-14-9-19(25-3)20(26-4)10-16(14)15-7-6-13-8-18(24-2)21(27-5)11-17(13)22(15)23/h6-12H,1-5H3/q+1
InChi Info:
AuxInfo=1/0/N:1,21,27,25,23,18,19,16,5,8,13,3,17,4,10,9,12,15,6,7,14,11,2,20,26,24,22/CRV:23+1/rA:27nCN+CCCCCCCCCCCCCCCCCOCOCOCOC/rB:s1;s2;d3;s4;d5;s6;d7;s4s8;d9;d2s10;s11;s12;d13;s14;d15;d12s16;s17;s10d18;s15;s20;s14;s22;s7;s24;s6;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22NO4+ |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -24.5158 |
Area: | 547.08 |
Solvation: | -38.1928 |
Coulombic: | -2.73111 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 364.414 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.75 |
LogP (Chemaxon): | -0.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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