ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4202982

Chemical ID:

4202982

Name [?]:

N-propyl-N'-(p-tolylmethyl)oxamide

SMILES [?]:

CCCNC(=O)C(=O)NCc1ccc(cc1)C

InChi [?]:

InChI=1/C13H18N2O2/c1-3-8-14-12(16)13(17)15-9-11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,14,16)(H,15,17)

InChi Info:

AuxInfo=1/1/N:1,17,2,13,15,12,16,3,10,14,11,5,7,4,9,6,8/E:(4,5)(6,7)/rA:17nCCCNCOCONCCCCCCCC/rB:s1;s2;s3;s4;d5;s5;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s14;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	9.84216
Area:	463.065
Solvation:	-1.73446
Coulombic:	-48.6406

Bond Count [?]

All:	17
Single:	12
Double:	5
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	234.294
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	1.82
LogP (Chemaxon):	1.58

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