ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6909117

Chemical ID:

6909117

Name [?]:

N-(6-methylbenzothiazol-2-yl)-4-(3-methylphenoxy)-butanamide

SMILES [?]:

Cc1cccc(c1)OCCCC(=O)Nc2nc3ccc(cc3s2)C

InChi [?]:

InChI=1/C19H20N2O2S/c1-13-5-3-6-15(11-13)23-10-4-7-18(22)21-19-20-16-9-8-14(2)12-17(16)24-19/h3,5-6,8-9,11-12H,4,7,10H2,1-2H3,(H,20,21,22)

InChi Info:

AuxInfo=1/1/N:1,24,4,10,3,5,11,19,18,9,7,21,2,20,6,17,22,12,15,16,14,13,8,23/rA:24nCCCCCCCOCCCCONCNCCCCCCSC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;s11;d12;s12;s14;d15;s16;s17;d18;s19;d20;d17s21;s15s22;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₀N₂O₂S
All Atoms:	44
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	9.95415
Area:	573.45
Solvation:	-4.38211
Coulombic:	-33.5679

Bond Count [?]

All:	26
Single:	18
Double:	8
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	340.44
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.97
LogP (Chemaxon):	5.28

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