ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6941657

Chemical ID:

6941657

Name [?]:

4-benzamido-4-oxo-butanoic acid

SMILES [?]:

c1ccc(cc1)C(=O)NC(=O)CCC(=O)O

InChi [?]:

InChI=1/C11H11NO4/c13-9(6-7-10(14)15)12-11(16)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,14,15)(H,12,13,16)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,12,13,4,10,14,7,9,11,15,16,8/E:(2,3)(4,5)(14,15)/rA:16nCCCCCCCONCOCCCOO/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;d10;s10;s12;s13;d14;s14;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₁NO₄
All Atoms:	27
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	5.86722
Area:	413.696
Solvation:	-4.47517
Coulombic:	-53.4041

Bond Count [?]

All:	16
Single:	10
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	221.209
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	1.25
LogP (Chemaxon):	0.49

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