ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7678017

Chemical ID:

7678017

Name [?]:

None

SMILES [?]:

Cc1cc(c2c(c1)cc(c(n2)C)C(=O)O)C

InChi [?]:

InChI=1/C13H13NO2/c1-7-4-8(2)12-10(5-7)6-11(13(15)16)9(3)14-12/h4-6H,1-3H3,(H,15,16)

InChi Info:

AuxInfo=1/1/N:1,16,12,3,7,8,2,4,10,6,9,5,13,11,14,15/E:(15,16)/rA:16nCCCCCCCCCCNCCOOC/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;d9;d5s10;s10;s9;d13;s13;s4;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₃NO₂
All Atoms:	29
Heavy Atoms:	16
Chiral Atoms:	None

ZAP Information [?]

Total:	7.87907
Area:	383.502
Solvation:	-1.70847
Coulombic:	-33.0761

Bond Count [?]

All:	17
Single:	11
Double:	6
Rotors:	1
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	2.72
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