ChemDB: Chemical Search
Download
Chemical ID: 4863639
Chemical ID:
4863639
Name [?]:
None
SMILES [?]:
Cc1c(sc(n1)N2C(c3c(=O)c4ccccc4oc3C2=O)c5cccc(c5)Cl)C
InChi [?]:
InChI=1/C22H15ClN2O3S/c1-11-12(2)29-22(24-11)25-18(13-6-5-7-14(23)10-13)17-19(26)15-8-3-4-9-16(15)28-20(17)21(25)27/h3-10,18H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,29,14,15,24,23,25,13,16,27,2,3,22,26,12,17,9,8,10,19,20,5,28,6,7,11,21,18,4/rA:29cCCCSCNNCCCOCCCCCCOCCOCCCCCCClC/rB:s1;d2;s3;s4;s2d5;s5;s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;d9s18;s7s19;d20;s8;s22;d23;s24;d25;d22s26;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H15ClN2O3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.636 |
Area: | 599.314 |
Solvation: | -3.34684 |
Coulombic: | -41.2885 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 422.885 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.58 |
LogP (Chemaxon): | 4.28 |
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 |
---|