ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7697977

Chemical ID:

7697977

Name [?]:

None

SMILES [?]:

COc1ccc2c(c1)c(cc(=O)o2)CN3CCCCCC3

InChi [?]:

InChI=1/C17H21NO3/c1-20-14-6-7-16-15(11-14)13(10-17(19)21-16)12-18-8-4-2-3-5-9-18/h6-7,10-11H,2-5,8-9,12H2,1H3

InChi Info:

AuxInfo=1/0/N:1,18,19,17,20,4,5,16,21,10,8,14,9,3,7,6,11,15,12,2,13/E:(2,3)(4,5)(8,9)/rA:21nCOCCCCCCCCCOOCNCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s10;d11;s6s11;s9;s14;s15;s16;s17;s18;s19;s15s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₁NO₃
All Atoms:	42
Heavy Atoms:	21
Chiral Atoms:	None

ZAP Information [?]

Total:	8.22795
Area:	471.837
Solvation:	-3.56798
Coulombic:	-30.9091

Bond Count [?]

All:	23
Single:	18
Double:	5
Rotors:	3
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	2.58
LogP (Chemaxon):	None

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value