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Chemical ID: 3904478
Chemical ID:
3904478
Name [?]:
N-(2,5-dimethoxyphenyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-acetamide
SMILES [?]:
Cc1ccc(cc1C)n2c(nnn2)SCC(=O)Nc3cc(ccc3OC)OC
InChi [?]:
InChI=1/C19H21N5O3S/c1-12-5-6-14(9-13(12)2)24-19(21-22-23-24)28-11-18(25)20-16-10-15(26-3)7-8-17(16)27-4/h5-10H,11H2,1-4H3,(H,20,25)
InChi Info:
AuxInfo=1/1/N:1,8,28,26,3,4,22,23,6,20,15,2,7,5,21,19,24,16,10,18,11,12,13,9,17,27,25,14/rA:28nCCCCCCCCNCNNNSCCONCCCCCCOCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s11;s9d12;s10;s14;s15;d16;s16;s18;s19;d20;s21;d22;d19s23;s24;s25;s21;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H21N5O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6053 |
Area: | 626.28 |
Solvation: | -5.05167 |
Coulombic: | -40.9503 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 399.468 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.51 |
LogP (Chemaxon): | 3.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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