Chemical ID: 5379368

COC(=O)c1cc(ccc1F)NC(=O)CSc2nnnn2c3ccc(cc3)Br
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

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Descriptor Annotations

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