ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7281280

Chemical ID:

7281280

Name [?]:

N-(7,10-dioxabicyclo[4.4.0]deca-2,4,11-trien-8-ylmethyl)-N-methyl-benzo[1,3]dioxole-5-carboxamide

SMILES [?]:

CN(CC1COc2ccccc2O1)C(=O)c3ccc4c(c3)OCO4

InChi [?]:

InChI=1/C18H17NO5/c1-19(9-13-10-21-14-4-2-3-5-16(14)24-13)18(20)12-6-7-15-17(8-12)23-11-22-15/h2-8,13H,9-11H2,1H3

InChi Info:

AuxInfo=1/0/N:1,9,10,8,11,17,18,21,3,5,23,16,4,7,19,12,20,14,2,15,6,24,22,13/rA:24cCNCCCOCCCCCCOCOCCCCCCOCO/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s4s12;s2;d14;s14;s16;d17;s18;d19;d16s20;s20;s22;s19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₇NO₅
All Atoms:	41
Heavy Atoms:	24
Chiral Atoms:	1

ZAP Information [?]

Total:	7.14285
Area:	507.251
Solvation:	-5.53842
Coulombic:	-49.7146

Bond Count [?]

All:	27
Single:	20
Double:	7
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	327.331
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	2.8
LogP (Chemaxon):	2.13

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