ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7654792

Chemical ID:

7654792

Name [?]:

None

SMILES [?]:

COc1ccc2c(c1)c(c[nH]2)CCCC(=O)O

InChi [?]:

InChI=1/C13H15NO3/c1-17-10-5-6-12-11(7-10)9(8-14-12)3-2-4-13(15)16/h5-8,14H,2-4H2,1H3,(H,15,16)

InChi Info:

AuxInfo=1/1/N:1,13,12,14,4,5,8,10,9,3,7,6,15,11,16,17,2/E:(15,16)/rA:17nCOCCCCCCCCNCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s6s10;s9;s12;s13;s14;d15;s15;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₅NO₃
All Atoms:	32
Heavy Atoms:	17
Chiral Atoms:	None

ZAP Information [?]

Total:	7.05966
Area:	429.915
Solvation:	-3.68821
Coulombic:	-43.4713

Bond Count [?]

All:	18
Single:	13
Double:	5
Rotors:	5
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	1.96
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