ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4684145

Chemical ID:

4684145

Name [?]:

5-chloro-N-[(4-methoxyphenyl)methyl]pyridin-2-amine

SMILES [?]:

COc1ccc(cc1)CNc2ccc(cn2)Cl

InChi [?]:

InChI=1/C13H13ClN2O/c1-17-12-5-2-10(3-6-12)8-15-13-7-4-11(14)9-16-13/h2-7,9H,8H2,1H3,(H,15,16)

InChi Info:

AuxInfo=1/1/N:1,5,7,13,4,8,12,9,15,6,14,3,11,17,10,16,2/E:(2,3)(5,6)/rA:17nCOCCCCCCCNCCCCCNCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;d12;s13;d14;d11s15;s14;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₃ClN₂O
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	8.13651
Area:	446.743
Solvation:	-3.03207
Coulombic:	-25.3134

Bond Count [?]

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

Chemical Properties

Molecular Weight:	248.708
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	3.39
LogP (Chemaxon):	3.05

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