ChemDB: Chemical Search
Download
Chemical ID: 5379368
Chemical ID:
5379368
Name [?]:
methyl 5-[2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanylacetyl]amino-2-fluoro-benzoate
SMILES [?]:
COC(=O)c1cc(ccc1F)NC(=O)CSc2nnnn2c3ccc(cc3)Br
InChi [?]:
InChI=1/C17H13BrFN5O3S/c1-27-16(26)13-8-11(4-7-14(13)19)20-15(25)9-28-17-21-22-23-24(17)12-5-2-10(18)3-6-12/h2-8H,9H2,1H3,(H,20,25)
InChi Info:
AuxInfo=1/1/N:1,24,26,8,23,27,9,6,15,25,7,22,5,10,13,3,17,28,11,12,18,19,20,21,14,4,2,16/E:(2,3)(5,6)/rA:28nCOCOCCCCCCFNCOCSCNNNNCCCCCCBr/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s10;s7;s12;d13;s13;s15;s16;d17;s18;d19;s17s20;s21;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13BrFN5O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7619 |
Area: | 621.883 |
Solvation: | -4.78513 |
Coulombic: | -48.4938 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 466.285 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.7 |
LogP (Chemaxon): | 3.73 |
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 |
---|