ChemDB: Chemical Search
Download
Chemical ID: 4439420
Chemical ID:
4439420
Name [?]:
5-chloro-N-(4-iodophenyl)-2-nitro-benzamide
SMILES [?]:
c1cc(ccc1NC(=O)c2cc(ccc2[N+](=O)[O-])Cl)I
InChi [?]:
InChI=1/C13H8ClIN2O3/c14-8-1-6-12(17(19)20)11(7-8)13(18)16-10-4-2-9(15)3-5-10/h1-7H,(H,16,18)
InChi Info:
AuxInfo=1/1/N:13,2,4,1,5,14,11,12,3,6,10,15,8,19,20,7,16,9,17,18/E:(2,3)(4,5)(19,20)/CRV:17.5/rA:20nCCCCCCNCOCCCCCCN+OO-ClI/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;s10;d11;s12;d13;d10s14;s15;d16;s16;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H8ClIN2O3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.41023 |
Area: | 493.67 |
Solvation: | -8.93152 |
Coulombic: | -29.7805 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 402.571 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.45 |
LogP (Chemaxon): | 4.56 |
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 |
---|