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Chemical ID: 4767333

Chemical ID:

4767333

Name [?]:

6-chloro-7-hydroxy-2,2-dimethyl-chroman-4-one

SMILES [?]:

CC1(CC(=O)c2cc(c(cc2O1)O)Cl)C

InChi [?]:

InChI=1/C11H11ClO3/c1-11(2)5-9(14)6-3-7(12)8(13)4-10(6)15-11/h3-4,13H,5H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,15,7,10,3,6,8,9,4,11,2,14,13,5,12/E:(1,2)/rA:15nCCCCOCCCCCCOOClC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s2s11;s9;s8;s2;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₁ClO₃
All Atoms:	15
Heavy Atoms:	15
Chiral Atoms:	0

ZAP Information [?]

Total:	6.29388
Area:	373.87
Solvation:	-3.05287
Coulombic:	-31.1796

Bond Count [?]

All:	16
Single:	12
Double:	4
Rotors:	0
Chiral:	0
Rigid Segments:	1

Chemical Properties

Molecular Weight:	226.656
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	2.49
LogP (Chemaxon):	1.72

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