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Chemical ID: 7126528
Chemical ID:
7126528
Name [?]:
ethyl 4-(4-chlorophenyl)-2-(trifluoromethyl)-1,5,9-triazabicyclo[4.3.0]nona-6,8-diene-7-carboxylate
SMILES [?]:
CCOC(=O)c1cnn2c1NC(CC2C(F)(F)F)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C16H15ClF3N3O2/c1-2-25-15(24)11-8-21-23-13(16(18,19)20)7-12(22-14(11)23)9-3-5-10(17)6-4-9/h3-6,8,12-13,22H,2,7H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,20,24,21,23,13,7,19,22,6,12,14,10,4,15,25,16,17,18,8,11,9,5,3/E:(3,4)(5,6)(18,19,20)/rA:25cCCOCOCCNNCNCCCCFFFCCCCCCCl/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s11;s12;s9s13;s14;s15;s15;s15;s12;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H15ClF3N3O2 |
All Atoms: | 40 |
Heavy Atoms: | 25 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.71358 |
Area: | 544.485 |
Solvation: | -3.89854 |
Coulombic: | -54.3661 |
Bond Count [?]
All: | 27 |
Single: | 21 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 373.757 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.06 |
LogP (Chemaxon): | 3.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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