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Chemical ID: 4562983
Chemical ID:
4562983
Name [?]:
None
SMILES [?]:
C[N+]1(CCc2cc3c(c(c2C1CC(=O)C=Cc4ccco4)OC)OCO3)C
InChi [?]:
InChI=1/C21H24NO5/c1-22(2)9-8-14-11-18-20(27-13-26-18)21(24-3)19(14)17(22)12-15(23)6-7-16-5-4-10-25-16/h4-7,10-11,17H,8-9,12-13H2,1-3H3/q+1
InChi Info:
AuxInfo=1/0/N:1,27,23,19,18,15,16,4,3,20,6,12,25,5,13,17,11,7,10,8,9,2,14,22,21,26,24/E:(1,2)/CRV:22+1/rA:27cCN+CCCCCCCCCCCOCCCCCCOOCOCOC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s2s10;s11;s12;d13;s13;w15;s16;d17;s18;d19;s17s20;s9;s22;s8;s24;s7s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H24NO5+ |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -19.5195 |
Area: | 486.416 |
Solvation: | -31.6799 |
Coulombic: | -11.4642 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 370.419 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 0.58 |
LogP (Chemaxon): | -1.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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