ChemDB: Chemical Search
Download
Chemical ID: 4954697
Chemical ID:
4954697
Name [?]:
1-(3-chlorophenyl)-5-(4-chlorophenyl)-3-(3-chlorophenyl)imino-pyrrolidin-2-one
SMILES [?]:
c1cc(cc(c1)Cl)N=C2CC(N(C2=O)c3cccc(c3)Cl)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C22H15Cl3N2O/c23-15-9-7-14(8-10-15)21-13-20(26-18-5-1-3-16(24)11-18)22(28)27(21)19-6-2-4-17(25)12-19/h1-12,21H,13H2
InChi Info:
AuxInfo=1/0/N:1,17,6,18,2,16,23,27,24,26,4,20,10,22,25,5,19,3,15,9,11,13,28,7,21,8,12,14/E:(7,8)(9,10)/rA:28cCCCCCCClNCCCNCOCCCCCCClCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s5;s3;w8;s9;s10;s11;s9s12;d13;s12;s15;d16;s17;d18;d15s19;s19;s11;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H15Cl3N2O |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.0592 |
Area: | 628.971 |
Solvation: | -2.66508 |
Coulombic: | -26.6531 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 429.725 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.99 |
LogP (Chemaxon): | 7.43 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|