ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7540689

Chemical ID:

7540689

Name [?]:

None

SMILES [?]:

CCC(C)NC(=O)c1cc2c3ccccc3ccc2o1

InChi [?]:

InChI=1/C17H17NO2/c1-3-11(2)18-17(19)16-10-14-13-7-5-4-6-12(13)8-9-15(14)20-16/h4-11H,3H2,1-2H3,(H,18,19)

InChi Info:

AuxInfo=1/1/N:1,4,2,14,13,15,12,17,18,9,3,16,11,10,19,8,6,5,7,20/rA:20cCCCCNCOCCCCCCCCCCCCO/rB:s1;s2;s3;s3;s5;d6;s6;d8;s9;s10;s11;d12;s13;d14;d11s15;s16;d17;d10s18;s8s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₇NO₂
All Atoms:	37
Heavy Atoms:	20
Chiral Atoms:	None

ZAP Information [?]

Total:	9.93252
Area:	468.987
Solvation:	-1.79215
Coulombic:	-33.3101

Bond Count [?]

All:	22
Single:	15
Double:	7
Rotors:	4
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	3.99
LogP (Chemaxon):	None

Name Annotations

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

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