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Chemical ID: 4909104
Chemical ID:
4909104
Name [?]:
None
SMILES [?]:
CC(=O)NC1CCc2cc(c(c(c2-c3c1cc(=O)c(cc3)OC)OC)OC)O
InChi [?]:
InChI=1/C21H23NO6/c1-11(23)22-15-7-5-12-9-17(25)20(27-3)21(28-4)19(12)13-6-8-18(26-2)16(24)10-14(13)15/h6,8-10,15,25H,5,7H2,1-4H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,23,27,25,7,21,6,20,9,16,2,8,14,15,5,17,10,19,13,11,12,4,3,18,28,22,26,24/rA:28cCCONCCCCCCCCCCCCCOCCCOCOCOCO/rB:s1;d2;s2;s4;s5;s6;s7;s8;d9;s10;d11;d8s12;s13;s5s14;d15;s16;d17;s17;d19;d14s20;s19;s22;s12;s24;s11;s26;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23NO6 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.98714 |
Area: | 560.046 |
Solvation: | -8.014 |
Coulombic: | -66.4581 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 385.41 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 1.31 |
LogP (Chemaxon): | 1.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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