ChemDB: Chemical Search
Download
Chemical ID: 4937472
Chemical ID:
4937472
Name [?]:
None
SMILES [?]:
COC(=O)c1cc2c(o1)Sc3ccccc3NC2=O
InChi [?]:
InChI=1/C13H9NO4S/c1-17-12(16)9-6-7-11(15)14-8-4-2-3-5-10(8)19-13(7)18-9/h2-6H,1H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,14,13,15,12,6,7,16,5,11,18,3,8,17,19,4,2,9,10/rA:19nCOCOCCCCOSCCCCCCNCO/rB:s1;s2;d3;s3;d5;s6;d7;s5s8;s8;s10;s11;d12;s13;d14;d11s15;s16;s7s17;d18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H9NO4S |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.9339 |
Area: | 435.111 |
Solvation: | -2.94387 |
Coulombic: | -50.2069 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 275.281 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.73 |
LogP (Chemaxon): | 2.0 |
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 |
---|