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Chemical ID: 6179084
Chemical ID:
6179084
Name [?]:
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2,2-dimethyl-propanamide
SMILES [?]:
CC(C)(C)C(=O)Nc1nnc(s1)c2ccc(cc2)Cl
InChi [?]:
InChI=1/C13H14ClN3OS/c1-13(2,3)11(18)15-12-17-16-10(19-12)8-4-6-9(14)7-5-8/h4-7H,1-3H3,(H,15,17,18)
InChi Info:
AuxInfo=1/1/N:1,3,4,14,18,15,17,13,16,11,5,8,2,19,7,10,9,6,12/E:(1,2,3)(4,5)(6,7)/rA:19nCCCCCONCNNCSCCCCCCCl/rB:s1;s2;s2;s2;d5;s5;s7;d8;s9;d10;s8s11;s11;s13;d14;s15;d16;d13s17;s16;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H14ClN3OS |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.72103 |
Area: | 491.165 |
Solvation: | -2.5581 |
Coulombic: | -26.7381 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 295.789 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.83 |
LogP (Chemaxon): | 3.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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