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Chemical ID: 3890260
Chemical ID:
3890260
Name [?]:
N-(3-acetylphenyl)-2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-acetamide
SMILES [?]:
CC(=O)c1cccc(c1)NC(=O)CSc2nnnn2c3cc(ccc3OC)OC
InChi [?]:
InChI=1/C19H19N5O4S/c1-12(25)13-5-4-6-14(9-13)20-18(26)11-29-19-21-22-23-24(19)16-10-15(27-2)7-8-17(16)28-3/h4-10H,11H2,1-3H3,(H,20,26)
InChi Info:
AuxInfo=1/1/N:1,29,27,6,5,7,23,24,9,21,13,2,4,8,22,20,25,11,15,10,16,17,18,19,3,12,28,26,14/rA:29nCCOCCCCCCNCOCSCNNNNCCCCCCOCOC/rB:s1;d2;s2;s4;d5;s6;d7;d4s8;s8;s10;d11;s11;s13;s14;d15;s16;d17;s15s18;s19;s20;d21;s22;d23;d20s24;s25;s26;s22;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19N5O4S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.81857 |
Area: | 636.734 |
Solvation: | -7.0998 |
Coulombic: | -46.2995 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 413.451 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.48 |
LogP (Chemaxon): | 2.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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