ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6409700

Chemical ID:

6409700

Name [?]:

N-ethyl-N-(4-phenylthiazol-2-yl)-acetamide

SMILES [?]:

CCN(c1nc(cs1)c2ccccc2)C(=O)C

InChi [?]:

InChI=1/C13H14N2OS/c1-3-15(10(2)16)13-14-12(9-17-13)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,17,2,12,11,13,10,14,7,15,9,6,4,5,3,16,8/E:(5,6)(7,8)/rA:17nCCNCNCCSCCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;s4s7;s6;s9;d10;s11;d12;d9s13;s3;d15;s15;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₄N₂OS
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	7.8753
Area:	426.381
Solvation:	-2.78422
Coulombic:	-21.8675

Bond Count [?]

All:	18
Single:	12
Double:	6
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	246.329
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	2.68
LogP (Chemaxon):	2.83

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