ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4202992

Chemical ID:

4202992

Name [?]:

N'-(3,4-dimethylphenyl)-N-propyl-oxamide

SMILES [?]:

CCCNC(=O)C(=O)Nc1ccc(c(c1)C)C

InChi [?]:

InChI=1/C13H18N2O2/c1-4-7-14-12(16)13(17)15-11-6-5-9(2)10(3)8-11/h5-6,8H,4,7H2,1-3H3,(H,14,16)(H,15,17)

InChi Info:

AuxInfo=1/1/N:1,17,16,2,12,11,3,15,13,14,10,5,7,4,9,6,8/rA:17nCCCNCOCONCCCCCCCC/rB:s1;s2;s3;s4;d5;s5;d7;s7;s9;s10;d11;s12;d13;d10s14;s14;s13;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₈N₂O₂
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	9.51081
Area:	448.043
Solvation:	-1.69027
Coulombic:	-47.183

Bond Count [?]

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

Chemical Properties

Molecular Weight:	234.294
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	2.11
LogP (Chemaxon):	2.43

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