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Chemical ID: 4806168
Chemical ID:
4806168
Name [?]:
N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILES [?]:
COc1ccc(cc1OC)c2nnc(s2)NC(=O)c3ccccc3
InChi [?]:
InChI=1/C17H15N3O3S/c1-22-13-9-8-12(10-14(13)23-2)16-19-20-17(24-16)18-15(21)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,18,20,21)
InChi Info:
AuxInfo=1/1/N:1,10,22,21,23,20,24,5,4,7,19,6,3,8,17,11,14,16,12,13,18,2,9,15/E:(4,5)(6,7)/rA:24nCOCCCCCCOCCNNCSNCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s12;d13;s11s14;s14;s16;d17;s17;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15N3O3S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.76919 |
Area: | 553.081 |
Solvation: | -6.05784 |
Coulombic: | -40.8182 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 341.385 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.74 |
LogP (Chemaxon): | 2.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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