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Chemical ID: 5671636
Chemical ID:
5671636
Name [?]:
None
SMILES [?]:
C[NH+]1CCc2cc(c(c-3c2C1Cc4c3cc(c(c4)OC)OC)OC)OC
InChi [?]:
InChI=1/C21H25NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3/p+1
InChi Info:
AuxInfo=1/1/N:1,20,22,26,24,4,3,12,6,18,15,5,13,14,11,17,16,7,10,9,8,2,19,21,25,23/rA:26cCN+CCCCCCCCCCCCCCCCOCOCOCOC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s2s10;s11;s12;s9s13;d14;s15;d16;d13s17;s17;s19;s16;s21;s8;s23;s7;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H26NO4+ |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -26.6624 |
Area: | 512.632 |
Solvation: | -39.4782 |
Coulombic: | 4.78718 |
Bond Count [?]
All: | 29 |
Single: | 23 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 356.435 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.63 |
LogP (Chemaxon): | 2.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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