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Chemical ID: 7688500
Chemical ID:
7688500
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)C3(C(=C(N(C4=C3C(=O)CCC4)c5ccc(cc5)F)n6cccc6)C#N)C(=O)N2
InChi [?]:
InChI=1/C27H19FN4O2/c28-17-10-12-18(13-11-17)32-22-8-5-9-23(33)24(22)27(19-6-1-2-7-21(19)30-26(27)34)20(16-29)25(32)31-14-3-4-15-31/h1-4,6-7,10-15H,5,8-9H2,(H,30,34)
InChi Info:
AuxInfo=1/1/N:1,2,27,28,16,6,3,17,15,20,22,19,23,26,29,30,21,18,5,8,4,11,13,12,9,32,7,24,31,34,25,10,14,33/E:(3,4)(10,11)(12,13)(14,15)/rA:34cCCCCCCCCCNCCCOCCCCCCCCCFNCCCCCNCON/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s9;s10;s7d11;s12;d13;s13;s15;s11s16;s10;s18;d19;s20;d21;d18s22;s21;s9;s25;d26;s27;s25d28;s8;t30;s7;d32;s4s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H19FN4O2 |
All Atoms: | 53 |
Heavy Atoms: | 34 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 10.0495 |
Area: | 589.185 |
Solvation: | -4.68007 |
Coulombic: | -45.9151 |
Bond Count [?]
All: | 39 |
Single: | 26 |
Double: | 12 |
Rotors: | 2 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 4.1 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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