ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4952433

Chemical ID:

4952433

Name [?]:

7,10-dioxabicyclo[4.4.0]deca-2,4,11-trien-8-ylmethyl dimethylaminoformate

SMILES [?]:

CN(C)C(=O)OCC1COc2ccccc2O1

InChi [?]:

InChI=1/C12H15NO4/c1-13(2)12(14)16-8-9-7-15-10-5-3-4-6-11(10)17-9/h3-6,9H,7-8H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,3,13,14,12,15,9,7,8,11,16,4,2,5,10,6,17/E:(1,2)/rA:17cCNCCOOCCCOCCCCCCO/rB:s1;s2;s2;d4;s4;s6;s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s8s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₅NO₄
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	1

ZAP Information [?]

Total:	7.09472
Area:	422.739
Solvation:	-3.47376
Coulombic:	-46.2291

Bond Count [?]

All:	18
Single:	14
Double:	4
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	237.252
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	1.49
LogP (Chemaxon):	1.34

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