ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7454954

Chemical ID:

7454954

Name [?]:

1-(3,4-dimethoxyphenyl)-3-(3,4,5,6-tetrahydro-2H-pyridin-1-yl)propan-1-one

SMILES [?]:

COc1ccc(cc1OC)C(=O)CC[NH+]2CCCCC2

InChi [?]:

InChI=1/C16H23NO3/c1-19-15-7-6-13(12-16(15)20-2)14(18)8-11-17-9-4-3-5-10-17/h6-7,12H,3-5,8-11H2,1-2H3/p+1

InChi Info:

AuxInfo=1/1/N:1,10,18,17,19,5,4,13,16,20,14,7,6,11,3,8,15,12,2,9/E:(4,5)(9,10)/rA:20nCOCCCCCCOCCOCCN+CCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s11;s13;s14;s15;s16;s17;s18;s15s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₄NO₃₊
All Atoms:	44
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	-24.4234
Area:	489.174
Solvation:	-36.6528
Coulombic:	10.4473

Bond Count [?]

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

Chemical Properties

Molecular Weight:	278.367
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	1.97
LogP (Chemaxon):	1.62

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