ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5832487

Chemical ID:

5832487

Name [?]:

2-bromo-6-methoxy-4-(tetrahydrofuran-2-ylmethylaminomethyl)phenol

SMILES [?]:

COc1cc(cc(c1O)Br)CNCC2CCCO2

InChi [?]:

InChI=1/C13H18BrNO3/c1-17-12-6-9(5-11(14)13(12)16)7-15-8-10-3-2-4-18-10/h5-6,10,15-16H,2-4,7-8H2,1H3

InChi Info:

AuxInfo=1/0/N:1,16,15,17,6,4,11,13,5,14,7,3,8,10,12,9,2,18/rA:18cCOCCCCCCOBrCNCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s7;s5;s11;s12;s13;s14;s15;s16;s14s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₈BrNO₃
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	1

ZAP Information [?]

Total:	6.21973
Area:	469.896
Solvation:	-5.52768
Coulombic:	-39.2653

Bond Count [?]

All:	19
Single:	16
Double:	3
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	316.191
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	2.19
LogP (Chemaxon):	1.54

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