ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6711754

Chemical ID:

6711754

Name [?]:

N-(3,5-dimethoxyphenyl)-3-(2,3,4,5-tetrahydropyrrol-1-yl)propanamide

SMILES [?]:

COc1cc(cc(c1)OC)NC(=O)CC[NH+]2CCCC2

InChi [?]:

InChI=1/C15H22N2O3/c1-19-13-9-12(10-14(11-13)20-2)16-15(18)5-8-17-6-3-4-7-17/h9-11H,3-8H2,1-2H3,(H,16,18)/p+1

InChi Info:

AuxInfo=1/1/N:1,10,18,19,14,17,20,15,4,6,8,5,3,7,12,11,16,13,2,9/E:(1,2)(3,4)(6,7)(9,10)(13,14)(19,20)/rA:20nCOCCCCCCOCNCOCCN+CCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s5;s11;d12;s12;s14;s15;s16;s17;s18;s16s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₂₃N₂O₃₊
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	-23.0596
Area:	489.696
Solvation:	-35.302
Coulombic:	-1.60458

Bond Count [?]

All:	21
Single:	17
Double:	4
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	279.355
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	1.3
LogP (Chemaxon):	1.24

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