ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7666944

Chemical ID:

7666944

Name [?]:

None

SMILES [?]:

Cc1ccc(c(c1)C)OCn2ccc(n2)C(=O)O

InChi [?]:

InChI=1/C13H14N2O3/c1-9-3-4-12(10(2)7-9)18-8-15-6-5-11(14-15)13(16)17/h3-7H,8H2,1-2H3,(H,16,17)

InChi Info:

AuxInfo=1/1/N:1,8,3,4,13,12,7,10,2,6,14,5,16,15,11,17,18,9/E:(16,17)/rA:18nCCCCCCCCOCNCCCNCOO/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;s10;s11;d12;s13;s11d14;s14;d16;s16;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₄N₂O₃
All Atoms:	32
Heavy Atoms:	18
Chiral Atoms:	None

ZAP Information [?]

Total:	8.00898
Area:	444.047
Solvation:	-3.0922
Coulombic:	-41.2502

Bond Count [?]

All:	19
Single:	13
Double:	6
Rotors:	4
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	2.66
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