ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6387081

Chemical ID:

6387081

Name [?]:

N-(6-bromobenzothiazol-2-yl)-2-methyl-propanamide

SMILES [?]:

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

InChi [?]:

InChI=1/C11H11BrN2OS/c1-6(2)10(15)14-11-13-8-4-3-7(12)5-9(8)16-11/h3-6H,1-2H3,(H,13,14,15)

InChi Info:

AuxInfo=1/1/N:1,3,11,10,13,2,12,9,14,4,7,16,8,6,5,15/E:(1,2)/rA:16nCCCCONCNCCCCCCSBr/rB:s1;s2;s2;d4;s4;s6;d7;s8;s9;d10;s11;d12;d9s13;s7s14;s12;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₁BrN₂OS
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	8.33412
Area:	426.618
Solvation:	-2.33134
Coulombic:	-26.1533

Bond Count [?]

All:	17
Single:	12
Double:	5
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	299.188
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	2.53
LogP (Chemaxon):	4.39

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value