ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6269146

Chemical ID:

6269146

Name [?]:

N-[4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)thiazol-2-yl]propanamide

SMILES [?]:

CCC(=O)Nc1nc(cs1)c2ccc3c(c2)OCCO3

InChi [?]:

InChI=1/C14H14N2O3S/c1-2-13(17)16-14-15-10(8-20-14)9-3-4-11-12(7-9)19-6-5-18-11/h3-4,7-8H,2,5-6H2,1H3,(H,15,16,17)

InChi Info:

AuxInfo=1/1/N:1,2,12,13,19,18,16,9,11,8,14,15,3,6,7,5,4,20,17,10/rA:20nCCCONCNCCSCCCCCCOCCO/rB:s1;s2;d3;s3;s5;d6;s7;d8;s6s9;s8;s11;d12;s13;d14;d11s15;s15;s17;s18;s14s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₄N₂O₃S
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	7.74733
Area:	471.884
Solvation:	-4.04978
Coulombic:	-41.5619

Bond Count [?]

All:	22
Single:	16
Double:	6
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	290.339
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	1.98
LogP (Chemaxon):	2.66

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value