ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7101035

Chemical ID:

7101035

Name [?]:

2-[(3,5-dibromo-2-methoxy-phenyl)methylamino]butan-1-ol

SMILES [?]:

CCC(CO)NCc1cc(cc(c1OC)Br)Br

InChi [?]:

InChI=1/C12H17Br2NO2/c1-3-10(7-16)15-6-8-4-9(13)5-11(14)12(8)17-2/h4-5,10,15-16H,3,6-7H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,15,2,9,11,7,4,8,10,3,12,13,17,16,6,5,14/rA:17cCCCCONCCCCCCCOCBrBr/rB:s1;s2;s3;s4;s3;s6;s7;s8;d9;s10;d11;d8s12;s13;s14;s12;s10;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₇Br₂NO₂
All Atoms:	34
Heavy Atoms:	17
Chiral Atoms:	1

ZAP Information [?]

Total:	8.04988
Area:	445.556
Solvation:	-3.08902
Coulombic:	-33.5936

Bond Count [?]

All:	17
Single:	14
Double:	3
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	367.077
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	3.15
LogP (Chemaxon):	3.34

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