ChemDB: Chemical Search
Download
Chemical ID: 6644106
Chemical ID:
6644106
Name [?]:
[4-[(4-chlorobenzoyl)aminoiminomethyl]phenyl] 4-chlorobenzoate
SMILES [?]:
c1cc(ccc1C=NNC(=O)c2ccc(cc2)Cl)OC(=O)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C21H14Cl2N2O3/c22-17-7-3-15(4-8-17)20(26)25-24-13-14-1-11-19(12-2-14)28-21(27)16-5-9-18(23)10-6-16/h1-13H,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,5,13,17,23,27,14,16,24,26,2,4,7,6,12,22,15,25,3,10,20,18,28,8,9,11,21,19/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:28nCCCCCCCNNCOCCCCCCClOCOCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;s3;s19;d20;s20;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H14Cl2N2O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.187 |
Area: | 641.766 |
Solvation: | -3.85716 |
Coulombic: | -41.8771 |
Bond Count [?]
All: | 30 |
Single: | 18 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 413.253 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.74 |
LogP (Chemaxon): | 5.51 |
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 |
---|