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Chemical ID: 4639980
Chemical ID:
4639980
Name [?]:
N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2,2-dimethyl-propanamide
SMILES [?]:
CC(C)(C)C(=O)Nc1nnc(s1)c2ccc(c(c2)OC)OC
InChi [?]:
InChI=1/C15H19N3O3S/c1-15(2,3)13(19)16-14-18-17-12(22-14)9-6-7-10(20-4)11(8-9)21-5/h6-8H,1-5H3,(H,16,18,19)
InChi Info:
AuxInfo=1/1/N:1,3,4,22,20,14,15,18,13,16,17,11,5,8,2,7,10,9,6,21,19,12/E:(1,2,3)/rA:22nCCCCCONCNNCSCCCCCCOCOC/rB:s1;s2;s2;s2;d5;s5;s7;d8;s9;d10;s8s11;s11;s13;d14;s15;d16;d13s17;s17;s19;s16;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H19N3O3S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.24041 |
Area: | 528.777 |
Solvation: | -5.97903 |
Coulombic: | -38.867 |
Bond Count [?]
All: | 23 |
Single: | 17 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 321.396 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.77 |
LogP (Chemaxon): | 2.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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