ChemDB: Chemical Search
Download
Chemical ID: 7223632
Chemical ID:
7223632
Name [?]:
2-[4-(3,5-dichlorophenyl)pyrimidin-2-yl]sulfanyl-N-(3-nitrophenyl)-acetamide
SMILES [?]:
c1cc(cc(c1)[N+](=O)[O-])NC(=O)CSc2nccc(n2)c3cc(cc(c3)Cl)Cl
InChi [?]:
InChI=1/C18H12Cl2N4O3S/c19-12-6-11(7-13(20)8-12)16-4-5-21-18(23-16)28-10-17(25)22-14-2-1-3-15(9-14)24(26)27/h1-9H,10H2,(H,22,25)
InChi Info:
AuxInfo=1/1/N:1,2,6,18,17,22,26,24,4,13,21,23,25,3,5,19,11,15,28,27,16,10,20,7,12,8,9,14/E:(6,7)(12,13)(19,20)(26,27)/CRV:24.5/rA:28nCCCCCCN+OO-NCOCSCNCCCNCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s19;s21;d22;s23;d24;d21s25;s25;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H12Cl2N4O3S |
All Atoms: | 40 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.01837 |
Area: | 663.244 |
Solvation: | -8.56271 |
Coulombic: | -43.9604 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 435.284 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.08 |
LogP (Chemaxon): | 5.08 |
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 |
---|