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Chemical ID: 7195844
Chemical ID:
7195844
Name [?]:
9-cyclopropyl-4-(4-methoxyphenyl)-7-phenyl-2-(trifluoromethyl)-5,7,8-triazabicyclo[4.3.0]nona-2,4,8,10-tetraene
SMILES [?]:
COc1ccc(cc1)c2cc(c3c(nn(c3n2)c4ccccc4)C5CC5)C(F)(F)F
InChi [?]:
InChI=1/C23H18F3N3O/c1-30-17-11-9-14(10-12-17)19-13-18(23(24,25)26)20-21(15-7-8-15)28-29(22(20)27-19)16-5-3-2-4-6-16/h2-6,9-13,15H,7-8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,21,20,22,19,23,25,26,5,7,4,8,10,6,24,18,3,11,9,12,13,16,27,28,29,30,17,14,15,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(24,25,26)/rA:30nCOCCCCCCCCCCCNNCNCCCCCCCCCCFFF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;s12;d13;s14;d12s15;d9s16;s15;s18;d19;s20;d21;d18s22;s13;s24;s24s25;s11;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H18F3N3O |
All Atoms: | 48 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8442 |
Area: | 587.842 |
Solvation: | -3.85191 |
Coulombic: | -37.8633 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 409.404 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 6.21 |
LogP (Chemaxon): | 6.09 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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