ChemDB: Chemical Search
Download
Chemical ID: 4826690
Chemical ID:
4826690
Name [?]:
None
SMILES [?]:
CN1CCc2c(sc3c2C(=O)NC(N3)c4ccccc4Cl)C1
InChi [?]:
InChI=1/C16H16ClN3OS/c1-20-7-6-10-12(8-20)22-16-13(10)15(21)18-14(19-16)9-4-2-3-5-11(9)17/h2-5,14,19H,6-8H2,1H3,(H,18,21)
InChi Info:
AuxInfo=1/1/N:1,17,18,16,19,4,3,22,15,5,20,6,9,13,10,8,21,12,14,2,11,7/rA:22cCNCCCCSCCCONCNCCCCCCClC/rB:s1;s2;s3;s4;d5;s6;s7;s5d8;s9;d10;s10;s12;s8s13;s13;s15;d16;s17;d18;d15s19;s20;s2s6;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H16ClN3OS |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.4281 |
Area: | 497.256 |
Solvation: | -2.00335 |
Coulombic: | -40.4518 |
Bond Count [?]
All: | 25 |
Single: | 19 |
Double: | 6 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 333.837 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.92 |
LogP (Chemaxon): | 2.83 |
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 |
---|