ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5013180

Chemical ID:

5013180

Name [?]:

2-(benzylaminomethyl)-4,6-dichloro-phenol

SMILES [?]:

c1ccc(cc1)CNCc2cc(cc(c2O)Cl)Cl

InChi [?]:

InChI=1/C14H13Cl2NO/c15-12-6-11(14(18)13(16)7-12)9-17-8-10-4-2-1-3-5-10/h1-7,17-18H,8-9H2

InChi Info:

AuxInfo=1/0/N:1,2,6,3,5,11,13,7,9,4,10,12,14,15,18,17,8,16/E:(2,3)(4,5)/rA:18nCCCCCCCNCCCCCCCOClCl/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;s12;d13;d10s14;s15;s14;s12;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₃Cl₂NO
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	9.80076
Area:	480.896
Solvation:	-2.22165
Coulombic:	-27.7168

Bond Count [?]

All:	19
Single:	13
Double:	6
Rotors:	4
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	282.165
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	4.08
LogP (Chemaxon):	3.78

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