ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5496204

Chemical ID:

5496204

Name [?]:

7-chloro-3-methyl-N-(1-methyl-3-phenyl-propyl)-benzofuran-2-carboxamide

SMILES [?]:

Cc1c2cccc(c2oc1C(=O)NC(C)CCc3ccccc3)Cl

InChi [?]:

InChI=1/C20H20ClNO2/c1-13(11-12-15-7-4-3-5-8-15)22-20(23)18-14(2)16-9-6-10-17(21)19(16)24-18/h3-10,13H,11-12H2,1-2H3,(H,22,23)

InChi Info:

AuxInfo=1/1/N:15,1,21,20,22,5,19,23,4,6,16,17,14,2,18,3,7,10,8,11,24,13,12,9/E:(4,5)(7,8)/rA:24cCCCCCCCCOCCONCCCCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d2s9;s10;d11;s11;s13;s14;s14;s16;s17;s18;d19;s20;d21;d18s22;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₀ClNO₂
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	1

ZAP Information [?]

Total:	12.3143
Area:	570.873
Solvation:	-1.95755
Coulombic:	-34.8197

Bond Count [?]

All:	26
Single:	18
Double:	8
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	341.831
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	4.93
LogP (Chemaxon):	5.11

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value