ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6527310

Chemical ID:

6527310

Name [?]:

N-(5-acetamido-2-methoxy-phenyl)butanamide

SMILES [?]:

CCCC(=O)Nc1cc(ccc1OC)NC(=O)C

InChi [?]:

InChI=1/C13H18N2O3/c1-4-5-13(17)15-11-8-10(14-9(2)16)6-7-12(11)18-3/h6-8H,4-5H2,1-3H3,(H,14,16)(H,15,17)

InChi Info:

AuxInfo=1/1/N:1,18,14,2,3,10,11,8,16,9,7,12,4,15,6,17,5,13/rA:18nCCCCONCCCCCCOCNCOC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;d7s11;s12;s13;s9;s15;d16;s16;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₈N₂O₃
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	7.5392
Area:	454.325
Solvation:	-3.81892
Coulombic:	-46.2154

Bond Count [?]

All:	18
Single:	13
Double:	5
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	250.294
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	1.27
LogP (Chemaxon):	1.47

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