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Chemical ID: 4905796
Chemical ID:
4905796
Name [?]:
None
SMILES [?]:
CC(=O)NC1CCc2cc(c(c(c2-c3c1cc(cc3)OC)OC)OC)OC
InChi [?]:
InChI=1/C21H25NO5/c1-12(23)22-17-9-6-13-10-18(25-3)20(26-4)21(27-5)19(13)15-8-7-14(24-2)11-16(15)17/h7-8,10-11,17H,6,9H2,1-5H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,21,27,25,23,7,18,19,6,9,16,2,8,17,14,15,5,10,13,11,12,4,3,20,26,24,22/rA:27cCCONCCCCCCCCCCCCCCCOCOCOCOC/rB:s1;d2;s2;s4;s5;s6;s7;s8;d9;s10;d11;d8s12;s13;s5s14;d15;s16;d17;d14s18;s17;s20;s12;s22;s11;s24;s10;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25NO5 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.59937 |
Area: | 558.916 |
Solvation: | -7.37352 |
Coulombic: | -49.4233 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 371.427 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.92 |
LogP (Chemaxon): | 2.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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