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Chemical ID: 4632860

Chemical ID:

4632860

Name [?]:

2-chloro-3-(2,6-dimethylmorpholin-4-yl)-naphthalene-1,4-dione

SMILES [?]:

CC1CN(CC(O1)C)C2=C(C(=O)c3ccccc3C2=O)Cl

InChi [?]:

InChI=1/C16H16ClNO3/c1-9-7-18(8-10(2)21-9)14-13(17)15(19)11-5-3-4-6-12(11)16(14)20/h3-6,9-10H,7-8H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,8,15,16,14,17,3,5,2,6,13,18,10,9,11,19,21,4,12,20,7/E:(1,2)(7,8)(9,10)/rA:21cCCCNCCOCCCCOCCCCCCCOCl/rB:s1;s2;s3;s4;s5;s2s6;s6;s4;d9;s10;d11;s11;s13;d14;s15;d16;d13s17;s9s18;d19;s10;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₆ClNO₃
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	2

ZAP Information [?]

Total:	8.22322
Area:	471.727
Solvation:	-3.56994
Coulombic:	-33.0642

Bond Count [?]

All:	23
Single:	17
Double:	6
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	305.756
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	3.03
LogP (Chemaxon):	2.38

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