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Chemical ID: 4560702
Chemical ID:
4560702
Name [?]:
None
SMILES [?]:
CN1CCc2cc3c(c(c2C1CC(=O)c4ccco4)OC)OCO3
InChi [?]:
InChI=1/C18H19NO5/c1-19-6-5-11-8-15-17(24-10-23-15)18(21-2)16(11)12(19)9-13(20)14-4-3-7-22-14/h3-4,7-8,12H,5-6,9-10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,21,17,16,4,3,18,6,12,23,5,11,13,15,7,10,8,9,2,14,20,19,24,22/rA:24cCNCCCCCCCCCCCOCCCCOOCOCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s2s10;s11;s12;d13;s13;d15;s16;d17;s15s18;s9;s20;s8;s22;s7s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19NO5 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 6.91398 |
Area: | 491.893 |
Solvation: | -5.38334 |
Coulombic: | -44.0746 |
Bond Count [?]
All: | 27 |
Single: | 21 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 329.347 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 1.58 |
LogP (Chemaxon): | 1.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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