ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5097672

Chemical ID:

5097672

Name [?]:

2-amino-2-(2,4-dimethoxy-3-methyl-phenyl)-acetic acid

SMILES [?]:

Cc1c(ccc(c1OC)C(C(=O)O)N)OC

InChi [?]:

InChI=1/C11H15NO4/c1-6-8(15-2)5-4-7(10(6)16-3)9(12)11(13)14/h4-5,9H,12H2,1-3H3,(H,13,14)

InChi Info:

AuxInfo=1/1/N:1,16,9,5,4,2,6,3,10,7,11,14,12,13,15,8/E:(13,14)/rA:16cCCCCCCCOCCCOONOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s6;s10;d11;s11;s10;s3;s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₅NO₄
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	1

ZAP Information [?]

Total:	5.85932
Area:	393.373
Solvation:	-3.97502
Coulombic:	-53.9833

Bond Count [?]

All:	16
Single:	12
Double:	4
Rotors:	4
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	225.241
H-Bond Donors:	3
H-Bond Acceptors:	5
XLogP:	-1.72
LogP (Chemaxon):	-1.43

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

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Chemical Mix	Source	External ID	Descriptor	Value