ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5100545

Chemical ID:

5100545

Name [?]:

3-amino-3-(2-methoxy-4,6-dimethyl-phenyl)-propanoic acid

SMILES [?]:

Cc1cc(c(c(c1)OC)C(CC(=O)O)N)C

InChi [?]:

InChI=1/C12H17NO3/c1-7-4-8(2)12(10(5-7)16-3)9(13)6-11(14)15/h4-5,9H,6,13H2,1-3H3,(H,14,15)

InChi Info:

AuxInfo=1/1/N:1,16,9,3,7,11,2,4,10,6,12,5,15,13,14,8/E:(14,15)/rA:16cCCCCCCCOCCCCOONC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s5;s10;s11;d12;s12;s10;s4;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₇NO₃
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	1

ZAP Information [?]

Total:	6.91989
Area:	403.932
Solvation:	-3.17841
Coulombic:	-45.4442

Bond Count [?]

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

Chemical Properties

Molecular Weight:	223.268
H-Bond Donors:	3
H-Bond Acceptors:	4
XLogP:	1.58
LogP (Chemaxon):	-0.65

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