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Chemical ID: 7452305
Chemical ID:
7452305
Name [?]:
isobutyl [5-(2-bromophenyl)-3H-1,3,4-thiadiazol-2-ylidene]aminoformate
SMILES [?]:
CC(C)COC(=O)N=c1[nH]nc(s1)c2ccccc2Br
InChi [?]:
InChI=1/C13H14BrN3O2S/c1-8(2)7-19-13(18)15-12-17-16-11(20-12)9-5-3-4-6-10(9)14/h3-6,8H,7H2,1-2H3,(H,15,17,18)
InChi Info:
AuxInfo=1/1/N:1,3,16,17,15,18,4,2,14,19,12,9,6,20,8,11,10,7,5,13/E:(1,2)/rA:20nCCCCOCONCNNCSCCCCCCBr/rB:s1;s2;s2;s4;s5;d6;s6;w8;s9;s10;d11;s9s12;s12;s14;d15;s16;d17;d14s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H14BrN3O2S |
All Atoms: | 34 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.149 |
Area: | 505.514 |
Solvation: | -1.4888 |
Coulombic: | -42.3891 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 356.239 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.03 |
LogP (Chemaxon): | 5.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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