ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7680646

Chemical ID:

7680646

Name [?]:

None

SMILES [?]:

CC(c1ccccc1)NC(=O)OCc2ccccc2

InChi [?]:

InChI=1/C16H17NO2/c1-13(15-10-6-3-7-11-15)17-16(18)19-12-14-8-4-2-5-9-14/h2-11,13H,12H2,1H3,(H,17,18)

InChi Info:

AuxInfo=1/1/N:1,17,6,16,18,5,7,15,19,4,8,13,2,14,3,10,9,11,12/E:(4,5)(6,7)(8,9)(10,11)/rA:19cCCCCCCCCNCOOCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s2;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₇NO₂
All Atoms:	36
Heavy Atoms:	19
Chiral Atoms:	None

ZAP Information [?]

Total:	10.0127
Area:	476.776
Solvation:	-1.90667
Coulombic:	-37.4049

Bond Count [?]

All:	20
Single:	13
Double:	7
Rotors:	6
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	3.83
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