Chemical ID: 4786910

c1cc(cc(c1)C(=O)ON=C(c2ccc(cc2)Cl)N)Cn3cc(ccc3=O)C(F)(F)F
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

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Descriptor Annotations

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