ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4430468

Chemical ID:

4430468

Name [?]:

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

SMILES [?]:

c1ccc(c(c1)CO)OCc2ccc(cc2)Br

InChi [?]:

InChI=1/C14H13BrO2/c15-13-7-5-11(6-8-13)10-17-14-4-2-1-3-12(14)9-16/h1-8,16H,9-10H2

InChi Info:

AuxInfo=1/0/N:1,2,6,3,12,16,13,15,7,10,11,5,14,4,17,8,9/E:(5,6)(7,8)/rA:17nCCCCCCCOOCCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s5;s7;s4;s9;s10;s11;d12;s13;d14;d11s15;s14;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₃BrO₂
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	8.23621
Area:	439.085
Solvation:	-2.74091
Coulombic:	-27.465

Bond Count [?]

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

Chemical Properties

Molecular Weight:	293.156
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	3.63
LogP (Chemaxon):	3.83

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value