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Chemical ID: 7212311
Chemical ID:
7212311
Name [?]:
methyl 4-(4-chlorophenyl)-2-(trifluoromethyl)-1,5,9-triazabicyclo[4.3.0]nona-6,8-diene-7-carboxylate
SMILES [?]:
COC(=O)c1cnn2c1NC(CC2C(F)(F)F)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C15H13ClF3N3O2/c1-24-14(23)10-7-20-22-12(15(17,18)19)6-11(21-13(10)22)8-2-4-9(16)5-3-8/h2-5,7,11-12,21H,6H2,1H3
InChi Info:
AuxInfo=1/0/N:1,19,23,20,22,12,6,18,21,5,11,13,9,3,14,24,15,16,17,7,10,8,4,2/E:(2,3)(4,5)(17,18,19)/rA:24cCOCOCCNNCNCCCCFFFCCCCCCCl/rB:s1;s2;d3;s3;s5;d6;s7;d5s8;s9;s10;s11;s8s12;s13;s14;s14;s14;s11;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H13ClF3N3O2 |
All Atoms: | 37 |
Heavy Atoms: | 24 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.86138 |
Area: | 515.002 |
Solvation: | -4.01366 |
Coulombic: | -54.0415 |
Bond Count [?]
All: | 26 |
Single: | 20 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 359.731 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.63 |
LogP (Chemaxon): | 3.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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