Chemical ID: 5412677

Cc1ccccc1n2c(nnn2)SCC(=O)Nc3ccc(c(c3)C(=O)OC)Cl
Chemical ID:
5412677
Name [?]:
methyl 2-chloro-5-[2-[1-(o-tolyl)tetrazol-5-yl]sulfanylacetyl]amino-benzoate
SMILES [?]:
Cc1ccccc1n2c(nnn2)SCC(=O)Nc3ccc(c(c3)C(=O)OC)Cl
InChi [?]:
InChI=1/C18H16ClN5O3S/c1-11-5-3-4-6-15(11)24-18(21-22-23-24)28-10-16(25)20-12-7-8-14(19)13(9-12)17(26)27-2/h3-9H,10H2,1-2H3,(H,20,25)
InChi Info:
AuxInfo=1/1/N:1,27,4,5,3,6,19,20,23,14,2,18,22,21,7,15,24,9,28,17,10,11,12,8,16,25,26,13/rA:28nCCCCCCCNCNNNSCCONCCCCCCCOOCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s10;s8d11;s9;s13;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s22;d24;s24;s26;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H16ClN5O3S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:11.8354
Area:624.622
Solvation:-3.78012
Coulombic:-46.3021
Bond Count [?]
All:30
Single:20
Double:10
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:417.87
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:2.59
LogP (Chemaxon):3.78

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Descriptor Annotations

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