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Chemical ID: 5069279
Chemical ID:
5069279
Name [?]:
N-(5-benzo[1,3]dioxol-5-yl-1,3,4-thiadiazol-2-yl)-2,2-dimethyl-propanamide
SMILES [?]:
CC(C)(C)C(=O)Nc1nnc(s1)c2ccc3c(c2)OCO3
InChi [?]:
InChI=1/C14H15N3O3S/c1-14(2,3)12(18)15-13-17-16-11(21-13)8-4-5-9-10(6-8)20-7-19-9/h4-6H,7H2,1-3H3,(H,15,17,18)
InChi Info:
AuxInfo=1/1/N:1,3,4,14,15,18,20,13,16,17,11,5,8,2,7,10,9,6,21,19,12/E:(1,2,3)/rA:21nCCCCCONCNNCSCCCCCCOCO/rB:s1;s2;s2;s2;d5;s5;s7;d8;s9;d10;s8s11;s11;s13;d14;s15;d16;d13s17;s17;s19;s16s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H15N3O3S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.24221 |
Area: | 496.162 |
Solvation: | -4.16184 |
Coulombic: | -41.1818 |
Bond Count [?]
All: | 23 |
Single: | 17 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 305.353 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.97 |
LogP (Chemaxon): | 3.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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