ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6919235

Chemical ID:

6919235

Name [?]:

5-phenethylbenzene-1,3-diol

SMILES [?]:

c1ccc(cc1)CCc2cc(cc(c2)O)O

InChi [?]:

InChI=1/C14H14O2/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h1-5,8-10,15-16H,6-7H2

InChi Info:

AuxInfo=1/0/N:1,2,6,3,5,7,8,10,14,12,4,9,11,13,16,15/E:(2,3)(4,5)(8,9)(13,14)(15,16)/rA:16nCCCCCCCCCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s13;s11;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₄O₂
All Atoms:	30
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	7.64757
Area:	413.289
Solvation:	-2.68465
Coulombic:	-34.1794

Bond Count [?]

All:	17
Single:	11
Double:	6
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	214.26
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	3.56
LogP (Chemaxon):	3.95

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