Chemical ID: 6391717

CC(C)CC(=O)Nc1nc2ccc(cc2s1)Br
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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Descriptor Annotations

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