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Chemical ID: 7455405
Chemical ID:
7455405
Name [?]:
methyl [5-[(4-bromophenoxy)methyl]-3H-1,3,4-thiadiazol-2-ylidene]aminoformate
SMILES [?]:
COC(=O)N=c1[nH]nc(s1)COc2ccc(cc2)Br
InChi [?]:
InChI=1/C11H10BrN3O3S/c1-17-11(16)13-10-15-14-9(19-10)6-18-8-4-2-7(12)3-5-8/h2-5H,6H2,1H3,(H,13,15,16)
InChi Info:
AuxInfo=1/1/N:1,15,17,14,18,11,16,13,9,6,3,19,5,8,7,4,2,12,10/E:(2,3)(4,5)/rA:19nCOCONCNNCSCOCCCCCCBr/rB:s1;s2;d3;s3;w5;s6;s7;d8;s6s9;s9;s11;s12;s13;d14;s15;d16;d13s17;s16;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H10BrN3O3S |
All Atoms: | 29 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.16395 |
Area: | 487.937 |
Solvation: | -3.03448 |
Coulombic: | -47.7346 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 344.186 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.67 |
LogP (Chemaxon): | 3.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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