ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4251582

Chemical ID:

4251582

Name [?]:

5-hydroxy-7-methoxy-2,2-dimethyl-chroman-4-one

SMILES [?]:

CC1(CC(=O)c2c(cc(cc2O1)OC)O)C

InChi [?]:

InChI=1/C12H14O4/c1-12(2)6-9(14)11-8(13)4-7(15-3)5-10(11)16-12/h4-5,13H,6H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,16,14,8,10,3,9,7,4,11,6,2,15,5,13,12/E:(1,2)/rA:16nCCCCOCCCCCCOOCOC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s2s11;s9;s13;s7;s2;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₄O₄
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	4.90294
Area:	373.061
Solvation:	-4.42358
Coulombic:	-36.8631

Bond Count [?]

All:	17
Single:	13
Double:	4
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	222.237
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	1.78
LogP (Chemaxon):	1.6

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