ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7337289

Chemical ID:

7337289

Name [?]:

3-[(2,3-dimethoxyphenyl)methyl-methyl-amino]propanoic acid

SMILES [?]:

CN(CCC(=O)O)Cc1cccc(c1OC)OC

InChi [?]:

InChI=1/C13H19NO4/c1-14(8-7-12(15)16)9-10-5-4-6-11(17-2)13(10)18-3/h4-6H,7-9H2,1-3H3,(H,15,16)

InChi Info:

AuxInfo=1/1/N:1,18,16,11,10,12,4,3,8,9,13,5,14,2,6,7,17,15/E:(15,16)/rA:18cCNCCCOOCCCCCCCOCOC/rB:s1;s2;s3;s4;d5;s5;s2;s8;s9;d10;s11;d12;d9s13;s14;s15;s13;s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₉NO₄
All Atoms:	37
Heavy Atoms:	18
Chiral Atoms:	1

ZAP Information [?]

Total:	5.91739
Area:	452.872
Solvation:	-5.40441
Coulombic:	-45.0682

Bond Count [?]

All:	18
Single:	14
Double:	4
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	253.294
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	0.88
LogP (Chemaxon):	-1.47

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value