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Chemical ID: 6916509
Chemical ID:
6916509
Name [?]:
None
SMILES [?]:
COc1ccc2c(c1OC)CN3CCc4cc(c(cc4C3C2)O)OC
InChi [?]:
InChI=1/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,25,10,5,4,14,13,22,16,19,11,6,15,20,7,21,18,3,17,8,12,23,2,24,9/rA:25cCOCCCCCCOCCNCCCCCCCCCCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s12;s13;s14;s15;d16;s17;d18;d15s19;s12s20;s6s21;s18;s17;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H23NO4 |
All Atoms: | 48 |
Heavy Atoms: | 25 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 6.37222 |
Area: | 517.858 |
Solvation: | -6.57424 |
Coulombic: | -43.0991 |
Bond Count [?]
All: | 28 |
Single: | 22 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 341.401 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.35 |
LogP (Chemaxon): | 2.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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