ChemDB: Chemical Search
Download
Chemical ID: 6154749
Chemical ID:
6154749
Name [?]:
4-(4-chloro-3,5-dimethyl-phenoxy)-N-(4-chloro-3-nitro-phenyl)-butanamide
SMILES [?]:
Cc1cc(cc(c1Cl)C)OCCCC(=O)Nc2ccc(c(c2)[N+](=O)[O-])Cl
InChi [?]:
InChI=1/C18H18Cl2N2O4/c1-11-8-14(9-12(2)18(11)20)26-7-3-4-17(23)21-13-5-6-15(19)16(10-13)22(24)25/h5-6,8-10H,3-4,7H2,1-2H3,(H,21,23)
InChi Info:
AuxInfo=1/1/N:1,9,12,13,18,19,11,3,5,22,2,6,17,4,20,21,14,7,26,8,16,23,15,24,25,10/E:(1,2)(8,9)(11,12)(24,25)/CRV:22.5/rA:26nCCCCCCCClCOCCCCONCCCCCCN+OO-Cl/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s4;s10;s11;s12;s13;d14;s14;s16;s17;d18;s19;d20;d17s21;s21;d23;s23;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18Cl2N2O4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.19031 |
Area: | 616.615 |
Solvation: | -9.22507 |
Coulombic: | -38.2109 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 397.252 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.66 |
LogP (Chemaxon): | 5.23 |
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 |
---|