ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5619703

Chemical ID:

5619703

Name [?]:

5,7-dimethyladamantane-1,3-diol

SMILES [?]:

CC12CC3(CC(C1)(CC(C2)(C3)O)O)C

InChi [?]:

InChI=1/C12H20O2/c1-9-3-10(2)6-11(13,4-9)8-12(14,5-9)7-10/h13-14H,3-8H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,14,3,7,10,5,11,8,2,4,6,9,13,12/E:(1,2)(4,5,6,7)(9,10)(11,12)(13,14)/rA:14nCCCCCCCCCCCOOC/rB:s1;s2;s3;s4;s5;s2s6;s6;s8;s2s9;s4s9;s9;s6;s4;/rC:;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₂₀O₂
All Atoms:	14
Heavy Atoms:	14
Chiral Atoms:	0

ZAP Information [?]

Total:	5.94964
Area:	331.562
Solvation:	-2.33941
Coulombic:	-34.4672

Bond Count [?]

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

Chemical Properties

Molecular Weight:	196.286
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	2.26
LogP (Chemaxon):	1.03

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