ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7159887

Chemical ID:

7159887

Name [?]:

[4-[(2-chlorophenyl)methoxy]phenyl]methanol

SMILES [?]:

c1ccc(c(c1)COc2ccc(cc2)CO)Cl

InChi [?]:

InChI=1/C14H13ClO2/c15-14-4-2-1-3-12(14)10-17-13-7-5-11(9-16)6-8-13/h1-8,16H,9-10H2

InChi Info:

AuxInfo=1/0/N:1,2,6,3,11,13,10,14,15,7,12,5,9,4,17,16,8/E:(5,6)(7,8)/rA:17nCCCCCCCOCCCCCCCOCl/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;d10;s11;d12;d9s13;s12;s15;s4;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₃ClO₂
All Atoms:	30
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	7.92307
Area:	439.797
Solvation:	-3.07186
Coulombic:	-27.2541

Bond Count [?]

All:	18
Single:	12
Double:	6
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	248.705
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	3.46
LogP (Chemaxon):	3.55

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