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Chemical ID: 7097143
Chemical ID:
7097143
Name [?]:
N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILES [?]:
CCCC(=O)Nc1nnc(s1)c2cc(c(c(c2)OC)OC)OC
InChi [?]:
InChI=1/C15H19N3O4S/c1-5-6-12(19)16-15-18-17-14(23-15)9-7-10(20-2)13(22-4)11(8-9)21-3/h7-8H,5-6H2,1-4H3,(H,16,18,19)
InChi Info:
AuxInfo=1/1/N:1,19,23,21,2,3,17,13,12,16,14,4,15,10,7,6,9,8,5,18,22,20,11/E:(2,3)(7,8)(10,11)(20,21)/rA:23nCCCCONCNNCSCCCCCCOCOCOC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;s7s10;s10;s12;d13;s14;d15;d12s16;s16;s18;s15;s20;s14;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H19N3O4S |
All Atoms: | 42 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.54041 |
Area: | 551.236 |
Solvation: | -7.2405 |
Coulombic: | -44.9878 |
Bond Count [?]
All: | 24 |
Single: | 18 |
Double: | 6 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 337.395 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.63 |
LogP (Chemaxon): | 1.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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