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Chemical ID: 4636085
Chemical ID:
4636085
Name [?]:
N-(5-benzo[1,3]dioxol-5-yl-1,3,4-thiadiazol-2-yl)-4-methoxy-benzamide
SMILES [?]:
COc1ccc(cc1)C(=O)Nc2nnc(s2)c3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C17H13N3O4S/c1-22-12-5-2-10(3-6-12)15(21)18-17-20-19-16(25-17)11-4-7-13-14(8-11)24-9-23-13/h2-8H,9H2,1H3,(H,18,20,21)
InChi Info:
AuxInfo=1/1/N:1,5,7,18,4,8,19,22,24,6,17,3,20,21,9,15,12,11,14,13,10,2,25,23,16/E:(2,3)(5,6)/rA:25nCOCCCCCCCONCNNCSCCCCCCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;d12;s13;d14;s12s15;s15;s17;d18;s19;d20;d17s21;s21;s23;s20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13N3O4S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.37699 |
Area: | 558.744 |
Solvation: | -5.5916 |
Coulombic: | -49.1345 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 355.369 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.85 |
LogP (Chemaxon): | 2.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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