ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4899744

Chemical ID:

4899744

Name [?]:

2-[(2-ethylphenyl)carbamoylamino]propanoic acid

SMILES [?]:

CCc1ccccc1NC(=O)NC(C)C(=O)O

InChi [?]:

InChI=1/C12H16N2O3/c1-3-9-6-4-5-7-10(9)14-12(17)13-8(2)11(15)16/h4-8H,3H2,1-2H3,(H,15,16)(H2,13,14,17)

InChi Info:

AuxInfo=1/1/N:1,14,2,5,6,4,7,13,3,8,15,10,12,9,16,17,11/E:(15,16)/rA:17cCCCCCCCCNCONCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;s13;d15;s15;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₆N₂O₃
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	1

ZAP Information [?]

Total:	8.41005
Area:	431.02
Solvation:	-2.36546
Coulombic:	-62.3635

Bond Count [?]

All:	17
Single:	12
Double:	5
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	236.267
H-Bond Donors:	3
H-Bond Acceptors:	5
XLogP:	1.51
LogP (Chemaxon):	1.64

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