ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7746091

Chemical ID:

7746091

Name [?]:

None

SMILES [?]:

Cc1ccc(cc1)NCC(COc2ccc(cc2)OC)O

InChi [?]:

InChI=1/C17H21NO3/c1-13-3-5-14(6-4-13)18-11-15(19)12-21-17-9-7-16(20-2)8-10-17/h3-10,15,18-19H,11-12H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,20,3,7,4,6,15,17,14,18,9,11,2,5,10,16,13,8,21,19,12/E:(3,4)(5,6)(7,8)(9,10)/rA:21cCCCCCCCNCCCOCCCCCCOCO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;s11;s12;s13;d14;s15;d16;d13s17;s16;s19;s10;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	7.31734
Area:	516.789
Solvation:	-5.60237
Coulombic:	-43.4644

Bond Count [?]

All:	22
Single:	16
Double:	6
Rotors:	7
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	3.07
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