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Chemical ID: 6240283
Chemical ID:
6240283
Name [?]:
N-(8-phenyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-yl)-3-(trifluoromethyl)benzamide
SMILES [?]:
c1ccc(cc1)c2c(n3ccccc3n2)NC(=O)c4cccc(c4)C(F)(F)F
InChi [?]:
InChI=1/C21H14F3N3O/c22-21(23,24)16-10-6-9-15(13-16)20(28)26-19-18(14-7-2-1-3-8-14)25-17-11-4-5-12-27(17)19/h1-13H,(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,2,6,12,11,21,3,5,20,22,13,10,24,4,19,23,14,7,8,17,25,26,27,28,15,16,9,18/E:(2,3)(7,8)(22,23,24)/rA:28nCCCCCCCCNCCCCCNNCOCCCCCCCFFF/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;s9;d10;s11;d12;s9s13;s7d14;s8;s16;d17;s17;s19;d20;s21;d22;d19s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H14F3N3O |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1422 |
Area: | 551.225 |
Solvation: | -3.6384 |
Coulombic: | -53.8965 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 381.351 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.33 |
LogP (Chemaxon): | 5.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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