ChemDB: Chemical Search
Download
Chemical ID: 4245948
Chemical ID:
4245948
Name [?]:
None
SMILES [?]:
c1cc(ccc1n2c(=O)c3c4c(sc3nc2S)CCCC4)Br
InChi [?]:
InChI=1/C16H13BrN2OS2/c17-9-5-7-10(8-6-9)19-15(20)13-11-3-1-2-4-12(11)22-14(13)18-16(19)21/h5-8H,1-4H2,(H,18,21)
InChi Info:
AuxInfo=1/1/N:20,19,21,18,2,4,1,5,3,6,11,12,10,14,8,16,22,15,7,9,17,13/E:(5,6)(7,8)/rA:22nCCCCCCNCOCCCSCNCSCCCCBr/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;s10;d11;s12;d10s13;s14;s7d15;s16;s12;s18;s19;s11s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13BrN2OS2 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0784 |
Area: | 502.943 |
Solvation: | -1.49514 |
Coulombic: | -25.8727 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 393.323 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.31 |
LogP (Chemaxon): | 4.98 |
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 |
---|