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Chemical ID: 6391717
Chemical ID:
6391717
Name [?]:
N-(6-bromobenzothiazol-2-yl)-3-methyl-butanamide
SMILES [?]:
CC(C)CC(=O)Nc1nc2ccc(cc2s1)Br
InChi [?]:
InChI=1/C12H13BrN2OS/c1-7(2)5-11(16)15-12-14-9-4-3-8(13)6-10(9)17-12/h3-4,6-7H,5H2,1-2H3,(H,14,15,16)
InChi Info:
AuxInfo=1/1/N:1,3,12,11,4,14,2,13,10,15,5,8,17,9,7,6,16/E:(1,2)/rA:17nCCCCCONCNCCCCCCSBr/rB:s1;s2;s2;s4;d5;s5;s7;d8;s9;s10;d11;s12;d13;d10s14;s8s15;s13;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H13BrN2OS |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.89543 |
Area: | 450.455 |
Solvation: | -2.36596 |
Coulombic: | -26.1734 |
Bond Count [?]
All: | 18 |
Single: | 13 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 313.215 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.31 |
LogP (Chemaxon): | 4.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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