ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4283026

Chemical ID:

4283026

Name [?]:

N-(1-phenylethyl)furan-2-carboxamide

SMILES [?]:

CC(c1ccccc1)NC(=O)c2ccco2

InChi [?]:

InChI=1/C13H13NO2/c1-10(11-6-3-2-4-7-11)14-13(15)12-8-5-9-16-12/h2-10H,1H3,(H,14,15)

InChi Info:

AuxInfo=1/1/N:1,6,5,7,14,4,8,13,15,2,3,12,10,9,11,16/E:(3,4)(6,7)/rA:16cCCCCCCCCNCOCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s2;s9;d10;s10;d12;s13;d14;s12s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₃NO₂
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	1

ZAP Information [?]

Total:	8.10425
Area:	407.224
Solvation:	-2.07634
Coulombic:	-32.3435

Bond Count [?]

All:	17
Single:	11
Double:	6
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	215.248
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	2.36
LogP (Chemaxon):	2.08

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value