ChemDB: Chemical Search
Download
Chemical ID: 5938452
Chemical ID:
5938452
Name [?]:
2-chloro-N-[4-[2-(cyclohexyl-methyl-amino)thiazol-4-yl]phenyl]-4-nitro-benzamide
SMILES [?]:
CN(c1nc(cs1)c2ccc(cc2)NC(=O)c3ccc(cc3Cl)[N+](=O)[O-])C4CCCCC4
InChi [?]:
InChI=1/C23H23ClN4O3S/c1-27(17-5-3-2-4-6-17)23-26-21(14-32-23)15-7-9-16(10-8-15)25-22(29)19-12-11-18(28(30)31)13-20(19)24/h7-14,17H,2-6H2,1H3,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,30,29,31,28,32,9,13,10,12,19,18,21,6,8,11,27,20,17,22,5,15,3,23,14,4,2,24,16,25,26,7/E:(3,4)(5,6)(7,8)(9,10)(30,31)/CRV:28.5/rA:32nCNCNCCSCCCCCCNCOCCCCCCClN+OO-CCCCCC/rB:s1;s2;d3;s4;d5;s3s6;s5;s8;d9;s10;d11;d8s12;s11;s14;d15;s15;s17;d18;s19;d20;d17s21;s22;s20;d24;s24;s2;s27;s28;s29;s30;s27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H23ClN4O3S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.45757 |
Area: | 703.328 |
Solvation: | -9.12563 |
Coulombic: | -45.2155 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 470.973 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 6.26 |
LogP (Chemaxon): | 6.77 |
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 |
---|