ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5129159

Chemical ID:

5129159

Name [?]:

3-amino-4-benzyloxy-4-oxo-butanoic acid

SMILES [?]:

c1ccc(cc1)COC(=O)C(CC(=O)O)N

InChi [?]:

InChI=1/C11H13NO4/c12-9(6-10(13)14)11(15)16-7-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,12,7,4,11,13,9,16,14,15,10,8/E:(2,3)(4,5)(13,14)/rA:16cCCCCCCCOCOCCCOON/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;s12;d13;s13;s11;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₃NO₄
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	1

ZAP Information [?]

Total:	7.30822
Area:	421.467
Solvation:	-3.22846
Coulombic:	-57.479

Bond Count [?]

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

Chemical Properties

Molecular Weight:	223.225
H-Bond Donors:	3
H-Bond Acceptors:	5
XLogP:	0.49
LogP (Chemaxon):	-1.63

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