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Chemical ID: 5238958

Chemical ID:

5238958

Name [?]:

2-[6-[(4-methoxyphenyl)methyl]benzo[1,3]dioxol-5-yl]oxyacetamide

SMILES [?]:

COc1ccc(cc1)Cc2cc3c(cc2OCC(=O)N)OCO3

InChi [?]:

InChI=1/C17H17NO5/c1-20-13-4-2-11(3-5-13)6-12-7-15-16(23-10-22-15)8-14(12)21-9-17(18)19/h2-5,7-8H,6,9-10H2,1H3,(H2,18,19)

InChi Info:

AuxInfo=1/1/N:1,5,7,4,8,9,11,14,17,22,6,10,3,15,12,13,18,20,19,2,16,23,21/E:(2,3)(4,5)/rA:23nCOCCCCCCCCCCCCCOCCONOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s12;d13;d10s14;s15;s16;s17;d18;s18;s13;s21;s12s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₇NO₅
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	6.11996
Area:	509.607
Solvation:	-6.62021
Coulombic:	-55.4534

Bond Count [?]

All:	25
Single:	18
Double:	7
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	315.321
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	2.02
LogP (Chemaxon):	1.98

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