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Chemical ID: 6302982
Chemical ID:
6302982
Name [?]:
ethyl 4-(3-methoxyphenyl)-2-(trifluoromethyl)-1,5,9-triazabicyclo[4.3.0]nona-2,4,6,8-tetraene-7-carboxylate
SMILES [?]:
CCOC(=O)c1cnn2c1nc(cc2C(F)(F)F)c3cccc(c3)OC
InChi [?]:
InChI=1/C17H14F3N3O3/c1-3-26-16(24)12-9-21-23-14(17(18,19)20)8-13(22-15(12)23)10-5-4-6-11(7-10)25-2/h4-9H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,26,2,21,20,22,24,13,7,19,23,6,12,14,10,4,15,16,17,18,8,11,9,5,25,3/E:(18,19,20)/rA:26nCCOCOCCNNCNCCCCFFFCCCCCCOC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;d11;s12;s9d13;s14;s15;s15;s15;s12;s19;d20;s21;d22;d19s23;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14F3N3O3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.74849 |
Area: | 541.886 |
Solvation: | -4.79867 |
Coulombic: | -55.478 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 365.307 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.3 |
LogP (Chemaxon): | 3.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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