ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7698124

Chemical ID:

7698124

Name [?]:

None

SMILES [?]:

COC(=O)COc1ccc(cc1)CNCCc2ccccc2

InChi [?]:

InChI=1/C18H21NO3/c1-21-18(20)14-22-17-9-7-16(8-10-17)13-19-12-11-15-5-3-2-4-6-15/h2-10,19H,11-14H2,1H3

InChi Info:

AuxInfo=1/0/N:1,20,19,21,18,22,9,11,8,12,16,15,13,5,17,10,7,3,14,4,2,6/E:(3,4)(5,6)(7,8)(9,10)/rA:22nCOCOCOCCCCCCCNCCCCCCCC/rB:s1;s2;d3;s3;s5;s6;s7;d8;s9;d10;d7s11;s10;s13;s14;s15;s16;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₁NO₃
All Atoms:	43
Heavy Atoms:	22
Chiral Atoms:	None

ZAP Information [?]

Total:	9.62418
Area:	551.201
Solvation:	-4.15586
Coulombic:	-37.3806

Bond Count [?]

All:	23
Single:	16
Double:	7
Rotors:	9
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	3.02
LogP (Chemaxon):	None

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

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

Chemical Mix	Source	External ID	Descriptor	Value