ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4443007

Chemical ID:

4443007

Name [?]:

N-(5-chloro-2,4-dimethoxy-phenyl)-3-phenyl-propanamide

SMILES [?]:

COc1cc(c(cc1NC(=O)CCc2ccccc2)Cl)OC

InChi [?]:

InChI=1/C17H18ClNO3/c1-21-15-11-16(22-2)14(10-13(15)18)19-17(20)9-8-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,19,20)

InChi Info:

AuxInfo=1/1/N:22,1,17,16,18,15,19,13,12,7,4,14,6,8,5,3,10,20,9,11,21,2/E:(4,5)(6,7)/rA:22nCOCCCCCCNCOCCCCCCCCClOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s6;s5;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₈ClNO₃
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	8.76137
Area:	529.092
Solvation:	-4.46593
Coulombic:	-35.7768

Bond Count [?]

All:	23
Single:	16
Double:	7
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	319.782
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.43
LogP (Chemaxon):	3.63

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