ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7509073

Chemical ID:

7509073

Name [?]:

2-bromo-6-methoxy-4-(pyrrolidin-1-ylmethyl)phenol

SMILES [?]:

COc1cc(cc(c1O)Br)CN2CCCC2

InChi [?]:

InChI=1/C12H16BrNO2/c1-16-11-7-9(6-10(13)12(11)15)8-14-4-2-3-5-14/h6-7,15H,2-5,8H2,1H3

InChi Info:

AuxInfo=1/0/N:1,14,15,13,16,6,4,11,5,7,3,8,10,12,9,2/E:(2,3)(4,5)/rA:16nCOCCCCCCOBrCNCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s7;s5;s11;s12;s13;s14;s12s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₆BrNO₂
All Atoms:	32
Heavy Atoms:	16
Chiral Atoms:	None

ZAP Information [?]

Total:	6.6721
Area:	409.529
Solvation:	-3.56612
Coulombic:	-28.4742

Bond Count [?]

All:	17
Single:	14
Double:	3
Rotors:	3
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	2.59
LogP (Chemaxon):	None

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

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

Chemical Mix	Source	External ID	Descriptor	Value