ChemDB: Chemical Search
Download
Chemical ID: 7969582
Chemical ID:
7969582
Name [?]:
7-[(6-phenylpyrimidin-4-yl)sulfanylmethyl]-3,5-dioxabicyclo[4.4.0]deca-6,8,10-triene-9-carboxylic acid
SMILES [?]:
c1ccc(cc1)c2cc(ncn2)SCc3cc(cc4c3OCOC4)C(=O)O
InChi [?]:
InChI=1/C20H16N2O4S/c23-20(24)14-6-15-9-25-12-26-19(15)16(7-14)10-27-18-8-17(21-11-22-18)13-4-2-1-3-5-13/h1-8,11H,9-10,12H2,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,18,16,8,24,14,11,22,4,17,19,15,7,9,20,25,12,10,26,27,23,21,13/E:(2,3)(4,5)(23,24)/rA:27nCCCCCCCCCNCNSCCCCCCCOCOCCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;d7s11;s9;s13;s14;s15;d16;s17;d18;d15s19;s20;s21;s22;s19s23;s17;d25;s25;/rC:-.0167,1.3791,.0096;1.1686,2.0921,.0021;2.3774,1.4263,-.0135;2.4023,.0328,-.0212;1.205,-.6804,-.0131;.0021,-.0041,.002;3.6984,-.6884,-.0385;3.7325,-2.0803,-.0521;4.9773,-2.7093,-.0686;6.0786,-1.9613,-.0706;6.0036,-.6459,-.0573;4.8488,-.0134,-.0467;5.0905,-4.4676,-.0859;6.8894,-4.6665,-.103;7.2324,-6.1339,-.1196;7.3927,-6.8121,1.0662;7.7114,-8.1729,1.0534;7.8655,-8.8351,-.1675;7.7035,-8.1477,-1.3507;7.3799,-6.7975,-1.3366;7.2107,-6.098,-2.4846;7.8963,-6.7722,-3.5337;7.3431,-8.0778,-3.7138;7.8757,-8.8805,-2.6584;7.8845,-8.9058,2.3213;8.1615,-10.0888,2.3063;7.7355,-8.2636,3.4965;
Chemical Details
Atom Count
Formula: | C20H16N2O4S |
All Atoms: | 43 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.79288 |
Area: | 592.292 |
Solvation: | -5.01441 |
Coulombic: | -55.4585 |
Bond Count [?]
All: | 46 |
Single: | 36 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 380.418 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.2 |
LogP (Chemaxon): | 4.1 |
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 |
---|