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Chemical ID: 5412677
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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