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Chemical ID: 4786910
Chemical ID:
4786910
Name [?]:
[amino-(4-chlorophenyl)-methylene]amino 3-[[2-oxo-5-(trifluoromethyl)-1-pyridyl]methyl]benzoate
SMILES [?]:
c1cc(cc(c1)C(=O)ON=C(c2ccc(cc2)Cl)N)Cn3cc(ccc3=O)C(F)(F)F
InChi [?]:
InChI=1/C21H15ClF3N3O3/c22-17-7-4-14(5-8-17)19(26)27-31-20(30)15-3-1-2-13(10-15)11-28-12-16(21(23,24)25)6-9-18(28)29/h1-10,12H,11H2,(H2,26,27)
InChi Info:
AuxInfo=1/1/N:1,2,6,13,17,24,14,16,25,4,20,22,3,12,5,23,15,26,11,7,28,18,29,30,31,19,10,21,27,8,9/E:(4,5)(7,8)(23,24,25)/rA:31nCCCCCCCOONCCCCCCCClNCNCCCCCOCFFF/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;w10;s11;s12;d13;s14;d15;d12s16;s15;s11;s3;s20;s21;d22;s23;d24;s21s25;d26;s23;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H15ClF3N3O3 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7195 |
Area: | 634.751 |
Solvation: | -4.14927 |
Coulombic: | -70.3567 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 449.81 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 4.83 |
LogP (Chemaxon): | 4.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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