ChemDB: Chemical Search
Download
Chemical ID: 6759814
Chemical ID:
6759814
Name [?]:
2-chloro-7-ethoxy-3-(5-phenyl-2-phenylsulfonyl-1,3-dihydropyrazol-3-yl)-quinoline
SMILES [?]:
CCOc1ccc2cc(c(nc2c1)Cl)C3C=C(NN3S(=O)(=O)c4ccccc4)c5ccccc5
InChi [?]:
InChI=1/C26H22ClN3O3S/c1-2-33-20-14-13-19-15-22(26(27)28-23(19)16-20)25-17-24(18-9-5-3-6-10-18)29-30(25)34(31,32)21-11-7-4-8-12-21/h3-17,25,29H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,32,26,31,33,25,27,30,34,24,28,6,5,8,13,16,29,7,4,23,9,12,17,15,10,14,11,18,19,21,22,3,20/E:(5,6)(7,8)(9,10)(11,12)(31,32)/CRV:34.6/rA:34cCCOCCCCCCCNCCClCCCNNSOOCCCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;s7;d8;s9;d10;d7s11;d4s12;s10;s9;s15;d16;s17;s15s18;s19;d20;d20;s20;s23;d24;s25;d26;d23s27;s17;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H22ClN3O3S |
All Atoms: | 56 |
Heavy Atoms: | 34 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 12.497 |
Area: | 662.724 |
Solvation: | -4.07112 |
Coulombic: | -30.6854 |
Bond Count [?]
All: | 38 |
Single: | 24 |
Double: | 14 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 491.99 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.94 |
LogP (Chemaxon): | 5.11 |
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 |
---|