ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7329829

Chemical ID:

7329829

Name [?]:

6-chloro-7-hydroxy-4-[(4-methyl-1-piperidyl)methyl]chromen-2-one

SMILES [?]:

CC1CCN(CC1)Cc2cc(=O)oc3c2cc(c(c3)O)Cl

InChi [?]:

InChI=1/C16H18ClNO3/c1-10-2-4-18(5-3-10)9-11-6-16(20)21-15-8-14(19)13(17)7-12(11)15/h6-8,10,19H,2-5,9H2,1H3

InChi Info:

AuxInfo=1/0/N:1,3,7,4,6,10,16,19,8,2,9,15,17,18,14,11,21,5,20,12,13/E:(2,3)(4,5)/rA:21nCCCCNCCCCCCOOCCCCCCOCl/rB:s1;s2;s3;s4;s5;s2s6;s5;s8;d9;s10;d11;s11;s13;s9s14;d15;s16;d17;d14s18;s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₈ClNO₃
All Atoms:	39
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	8.90032
Area:	487.468
Solvation:	-3.28639
Coulombic:	-39.6202

Bond Count [?]

All:	23
Single:	18
Double:	5
Rotors:	2
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	307.772
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.03
LogP (Chemaxon):	2.99

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