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Chemical ID: 7689967
Chemical ID:
7689967
Name [?]:
None
SMILES [?]:
Cc1c2c([nH]n1)OC(=C(C2c3cc(c(c(c3)Br)OCc4ccccc4F)OC)C#N)N
InChi [?]:
InChI=1/C22H18BrFN4O3/c1-11-18-19(14(9-25)21(26)31-22(18)28-27-11)13-7-15(23)20(17(8-13)29-2)30-10-12-5-3-4-6-16(12)24/h3-8,19H,10,26H2,1-2H3,(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,28,22,23,21,24,16,12,29,19,2,20,11,9,15,25,13,3,10,14,8,4,17,26,30,31,6,5,27,18,7/rA:31cCCCCNNOCCCCCCCCCBrOCCCCCCCFOCCNN/rB:s1;s2;d3;s4;d2s5;s4;s7;d8;s3s9;s10;s11;d12;s13;d14;d11s15;s15;s14;s18;s19;s20;d21;s22;d23;d20s24;s25;s13;s27;s9;t29;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H18BrFN4O3 |
All Atoms: | 49 |
Heavy Atoms: | 31 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 9.31908 |
Area: | 625.377 |
Solvation: | -6.31535 |
Coulombic: | -56.1071 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 9 |
Rotors: | 5 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 4.85 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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