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Chemical ID: 4122121
Chemical ID:
4122121
Name [?]:
5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine
SMILES [?]:
COc1ccc(cc1OC)Cc2nnc(s2)N
InChi [?]:
InChI=1/C11H13N3O2S/c1-15-8-4-3-7(5-9(8)16-2)6-10-13-14-11(12)17-10/h3-5H,6H2,1-2H3,(H2,12,14)
InChi Info:
AuxInfo=1/1/N:1,10,5,4,7,11,6,3,8,12,15,17,13,14,2,9,16/rA:17nCOCCCCCCOCCCNNCSN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;d12;s13;d14;s12s15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H13N3O2S |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.94429 |
Area: | 435.239 |
Solvation: | -4.93669 |
Coulombic: | -34.9284 |
Bond Count [?]
All: | 18 |
Single: | 13 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 251.306 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 1.81 |
LogP (Chemaxon): | 0.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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