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Chemical ID: 7158198
Chemical ID:
7158198
Name [?]:
ethyl 4-(3,4-dimethylphenyl)-2-(trifluoromethyl)-1,5,9-triazabicyclo[4.3.0]nona-6,8-diene-7-carboxylate
SMILES [?]:
CCOC(=O)c1cnn2c1NC(CC2C(F)(F)F)c3ccc(c(c3)C)C
InChi [?]:
InChI=1/C18H20F3N3O2/c1-4-26-17(25)13-9-22-24-15(18(19,20)21)8-14(23-16(13)24)12-6-5-10(2)11(3)7-12/h5-7,9,14-15,23H,4,8H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,26,25,2,21,20,24,13,7,22,23,19,6,12,14,10,4,15,16,17,18,8,11,9,5,3/E:(19,20,21)/rA:26cCCOCOCCNNCNCCCCFFFCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s11;s12;s9s13;s14;s15;s15;s15;s12;s19;d20;s21;d22;d19s23;s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H20F3N3O2 |
All Atoms: | 46 |
Heavy Atoms: | 26 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.0794 |
Area: | 548.862 |
Solvation: | -3.64212 |
Coulombic: | -54.007 |
Bond Count [?]
All: | 28 |
Single: | 22 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 367.366 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.31 |
LogP (Chemaxon): | 4.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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