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Chemical ID: 7190166
Chemical ID:
7190166
Name [?]:
9-ethyl-3-(4-methoxyphenyl)-7-methyl-5-(trifluoromethyl)-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene
SMILES [?]:
CCn1c2c(c(n1)C)c(cc(n2)c3ccc(cc3)OC)C(F)(F)F
InChi [?]:
InChI=1/C17H16F3N3O/c1-4-23-16-15(10(2)22-23)13(17(18,19)20)9-14(21-16)11-5-7-12(24-3)8-6-11/h5-9H,4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,8,20,2,14,18,15,17,10,6,13,16,9,11,5,4,21,22,23,24,12,7,3,19/E:(5,6)(7,8)(18,19,20)/rA:24nCCNCCCNCCCCNCCCCCCOCCFFF/rB:s1;s2;s3;s4;s5;s3d6;s6;d5;s9;d10;d4s11;s11;s13;d14;s15;d16;d13s17;s16;s19;s9;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16F3N3O |
All Atoms: | 40 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.68836 |
Area: | 498.155 |
Solvation: | -3.76551 |
Coulombic: | -35.7235 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 335.324 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.86 |
LogP (Chemaxon): | 4.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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