ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4175220

Chemical ID:

4175220

Name [?]:

3-(4-methoxybenzoyl)aminopropanoate

SMILES [?]:

COc1ccc(cc1)C(=O)NCCC(=O)[O-]

InChi [?]:

InChI=1/C11H13NO4/c1-16-9-4-2-8(3-5-9)11(15)12-7-6-10(13)14/h2-5H,6-7H2,1H3,(H,12,15)(H,13,14)/p-1

InChi Info:

AuxInfo=1/1/N:1,5,7,4,8,13,12,6,3,14,9,11,15,16,10,2/E:(2,3)(4,5)(13,14)/rA:16nCOCCCCCCCONCCCOO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;s13;d14;s14;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₂NO_4-
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	-34.7817
Area:	418.322
Solvation:	-45.2398
Coulombic:	-27.7559

Bond Count [?]

All:	16
Single:	11
Double:	5
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	222.217
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	0.4
LogP (Chemaxon):	0.41

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