ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7243026

Chemical ID:

7243026

Name [?]:

methyl 4-(5-amino-2-pyridyl)benzoate

SMILES [?]:

COC(=O)c1ccc(cc1)c2ccc(cn2)N

InChi [?]:

InChI=1/C13H12N2O2/c1-17-13(16)10-4-2-9(3-5-10)12-7-6-11(14)8-15-12/h2-8H,14H2,1H3

InChi Info:

AuxInfo=1/0/N:1,7,9,6,10,13,12,15,8,5,14,11,3,17,16,4,2/E:(2,3)(4,5)/rA:17nCOCOCCCCCCCCCCCNN/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;s11;d12;s13;d14;d11s15;s14;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₂N₂O₂
All Atoms:	29
Heavy Atoms:	17
Chiral Atoms:	None

ZAP Information [?]

Total:	8.10452
Area:	419.426
Solvation:	-2.38114
Coulombic:	-42.3143

Bond Count [?]

All:	18
Single:	11
Double:	7
Rotors:	3
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	1.92
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