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Chemical ID: 5410219
Chemical ID:
5410219
Name [?]:
N-(2,4-dimethylphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-acetamide
SMILES [?]:
Cc1ccc(c(c1)C)NC(=O)CSc2nnnn2c3ccc(cc3)OC
InChi [?]:
InChI=1/C18H19N5O2S/c1-12-4-9-16(13(2)10-12)19-17(24)11-26-18-20-21-22-23(18)14-5-7-15(25-3)8-6-14/h4-10H,11H2,1-3H3,(H,19,24)
InChi Info:
AuxInfo=1/1/N:1,8,26,3,20,24,21,23,4,7,12,2,6,19,22,5,10,14,9,15,16,17,18,11,25,13/E:(5,6)(7,8)/rA:26nCCCCCCCCNCOCSCNNNNCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;d20;s21;d22;d19s23;s22;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19N5O2S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7967 |
Area: | 591.894 |
Solvation: | -4.00068 |
Coulombic: | -33.8493 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 369.442 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.38 |
LogP (Chemaxon): | 3.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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