ChemDB: Chemical Search
Download
Chemical ID: 3850247
Chemical ID:
3850247
Name [?]:
ethyl 4-[2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]aminobenzoate
SMILES [?]:
CCOc1ccc(cc1)n2c(nnn2)SCC(=O)Nc3ccc(cc3)C(=O)OCC
InChi [?]:
InChI=1/C20H21N5O4S/c1-3-28-17-11-9-16(10-12-17)25-20(22-23-24-25)30-13-18(26)21-15-7-5-14(6-8-15)19(27)29-4-2/h5-12H,3-4,13H2,1-2H3,(H,21,26)
InChi Info:
AuxInfo=1/1/N:1,30,2,29,22,24,21,25,6,8,5,9,16,23,20,7,4,17,26,11,19,12,13,14,10,18,27,3,28,15/E:(5,6)(7,8)(9,10)(11,12)/rA:30nCCOCCCCCCNCNNNSCCONCCCCCCCOOCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;s10d13;s11;s15;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s23;d26;s26;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21N5O4S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.2554 |
Area: | 680.707 |
Solvation: | -4.76228 |
Coulombic: | -53.5141 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 427.478 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.5 |
LogP (Chemaxon): | 3.23 |
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 |
---|