ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4391294

Chemical ID:

4391294

Name [?]:

N-benzyl-N-isopropyl-furan-2-carboxamide

SMILES [?]:

CC(C)N(Cc1ccccc1)C(=O)c2ccco2

InChi [?]:

InChI=1/C15H17NO2/c1-12(2)16(11-13-7-4-3-5-8-13)15(17)14-9-6-10-18-14/h3-10,12H,11H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,3,9,8,10,16,7,11,15,17,5,2,6,14,12,4,13,18/E:(1,2)(4,5)(7,8)/rA:18nCCCNCCCCCCCCOCCCCO/rB:s1;s2;s2;s4;s5;s6;d7;s8;d9;d6s10;s4;d12;s12;d14;s15;d16;s14s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₇NO₂
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	8.49677
Area:	415.265
Solvation:	-1.88487
Coulombic:	-28.3002

Bond Count [?]

All:	19
Single:	13
Double:	6
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	243.301
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	2.86
LogP (Chemaxon):	2.67

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