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Chemical ID: 7696852
Chemical ID:
7696852
Name [?]:
None
SMILES [?]:
CC1=C(C(C(=C(O1)n2cccc2)C#N)c3ccc(c(c3)OC)OCc4ccc(cc4)F)C(=O)OC
InChi [?]:
InChI=1/C27H23FN2O5/c1-17-24(27(31)33-3)25(21(15-29)26(35-17)30-12-4-5-13-30)19-8-11-22(23(14-19)32-2)34-16-18-6-9-20(28)10-7-18/h4-14,25H,16H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,22,35,10,11,26,30,16,27,29,17,9,12,20,13,24,2,25,15,28,5,18,19,3,4,6,32,31,14,8,33,21,34,23,7/E:(4,5)(6,7)(9,10)(12,13)/rA:35cCCCCCCONCCCCCNCCCCCCOCOCCCCCCCFCOOC/rB:s1;d2;s3;s4;d5;s2s6;s6;s8;d9;s10;s8d11;s5;t13;s4;s15;d16;s17;d18;d15s19;s19;s21;s18;s23;s24;s25;d26;s27;d28;d25s29;s28;s3;d32;s32;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H23FN2O5 |
All Atoms: | 58 |
Heavy Atoms: | 35 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 9.38205 |
Area: | 685.183 |
Solvation: | -7.74753 |
Coulombic: | -53.5947 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 11 |
Rotors: | 8 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 4.51 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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