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Chemical ID: 4580291
Chemical ID:
4580291
Name [?]:
None
SMILES [?]:
COc1ccc(cc1)c2cc(=O)oc3c2ccc4c3CN(CO4)CCc5ccccc5
InChi [?]:
InChI=1/C26H23NO4/c1-29-20-9-7-19(8-10-20)22-15-25(28)31-26-21(22)11-12-24-23(26)16-27(17-30-24)14-13-18-5-3-2-4-6-18/h2-12,15H,13-14,16-17H2,1H3
InChi Info:
AuxInfo=1/0/N:1,29,28,30,27,31,5,7,4,8,16,17,25,24,10,20,22,26,6,3,15,9,19,18,11,14,21,12,2,23,13/E:(3,4)(5,6)(7,8)(9,10)/rA:31cCOCCCCCCCCCOOCCCCCCCNCOCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;d11;s11;s13;s9s14;d15;s16;d17;d14s18;s19;s20;s21;s18s22;s21;s24;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H23NO4 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.7738 |
Area: | 642.653 |
Solvation: | -5.29256 |
Coulombic: | -40.5936 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 413.465 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.01 |
LogP (Chemaxon): | 5.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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