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Chemical ID: 4562526
Chemical ID:
4562526
Name [?]:
None
SMILES [?]:
Cc1ccc(c(c1)C)C(=O)CC2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C
InChi [?]:
InChI=1/C23H28NO4/c1-14-6-7-17(15(2)10-14)19(25)12-18-21-16(8-9-24(18,3)4)11-20-22(23(21)26-5)28-13-27-20/h6-7,10-11,18H,8-9,12-13H2,1-5H3/q+1
InChi Info:
AuxInfo=1/0/N:1,8,27,28,20,3,4,24,25,7,15,11,22,2,6,14,5,12,9,16,13,17,18,26,10,19,23,21/E:(3,4)/CRV:24+1/rA:28cCCCCCCCCCOCCCCCCCCOCOCOCCN+CC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s18;s19;s17;s21;s16s22;s14;s24;s12s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H28NO4+ |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -16.0513 |
Area: | 556.807 |
Solvation: | -29.9715 |
Coulombic: | -8.15696 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 382.473 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.48 |
LogP (Chemaxon): | -0.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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