ChemDB: Chemical Search
Download
Chemical ID: 7300032
Chemical ID:
7300032
Name [?]:
ethyl 2-[3-(3-chloro-4-fluoro-phenyl)-4-oxo-quinazolin-2-yl]sulfanylacetate
SMILES [?]:
CCOC(=O)CSc1nc2ccccc2c(=O)n1c3ccc(c(c3)Cl)F
InChi [?]:
InChI=1/C18H14ClFN2O3S/c1-2-25-16(23)10-26-18-21-15-6-4-3-5-12(15)17(24)22(18)11-7-8-14(20)13(19)9-11/h3-9H,2,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,13,12,14,11,20,21,24,6,19,15,23,22,10,4,16,8,25,26,9,18,5,17,3,7/rA:26nCCOCOCSCNCCCCCCCONCCCCCCClF/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;s10;d11;s12;d13;d10s14;s15;d16;s8s16;s18;s19;d20;s21;d22;d19s23;s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14ClFN2O3S |
All Atoms: | 40 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.831 |
Area: | 581.084 |
Solvation: | -3.69612 |
Coulombic: | -46.0702 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 392.833 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.8 |
LogP (Chemaxon): | 4.11 |
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 |
---|