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Chemical ID: 4491991
Chemical ID:
4491991
Name [?]:
None
SMILES [?]:
Cc1ccc(cc1)CN2C(c3c(=O)c4cc(ccc4oc3C2=O)F)c5ccc(cc5)F
InChi [?]:
InChI=1/C25H17F2NO3/c1-14-2-4-15(5-3-14)13-28-22(16-6-8-17(26)9-7-16)21-23(29)19-12-18(27)10-11-20(19)31-24(21)25(28)30/h2-12,22H,13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,3,7,4,6,26,30,27,29,17,18,15,8,2,5,25,28,16,14,19,11,10,12,21,22,31,24,9,13,23,20/E:(2,3)(4,5)(6,7)(8,9)/rA:31cCCCCCCCCNCCCOCCCCCCOCCOFCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s19;d11s20;s9s21;d22;s16;s10;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H17F2NO3 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.92424 |
Area: | 556.064 |
Solvation: | -4.97736 |
Coulombic: | -43.016 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 417.404 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.89 |
LogP (Chemaxon): | 5.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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