ChemDB: Chemical Search
Download
Chemical ID: 4776535
Chemical ID:
4776535
Name [?]:
3-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)-2-thioxo-1H-quinazolin-4-one
SMILES [?]:
c1ccc2c(c1)c(=O)n(c(=S)[nH]2)c3ccc4c(c3)OCCO4
InChi [?]:
InChI=1/C16H12N2O3S/c19-15-11-3-1-2-4-12(11)17-16(22)18(15)10-5-6-13-14(9-10)21-8-7-20-13/h1-6,9H,7-8H2,(H,17,22)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,14,15,21,20,18,13,5,4,16,17,7,10,12,9,8,22,19,11/rA:22nCCCCCCCONCSNCCCCCCOCCO/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;d10;s4s10;s9;s13;d14;s15;d16;d13s17;s17;s19;s20;s16s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12N2O3S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.51831 |
Area: | 468.524 |
Solvation: | -3.1948 |
Coulombic: | -46.0627 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 312.344 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.7 |
LogP (Chemaxon): | 2.85 |
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 |
---|