ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7436187

Chemical ID:

7436187

Name [?]:

methyl 3-amino-4-(1-piperidyl)benzoate

SMILES [?]:

COC(=O)c1ccc(c(c1)N)N2CCCCC2

InChi [?]:

InChI=1/C13H18N2O2/c1-17-13(16)10-5-6-12(11(14)9-10)15-7-3-2-4-8-15/h5-6,9H,2-4,7-8,14H2,1H3

InChi Info:

AuxInfo=1/0/N:1,15,14,16,6,7,13,17,10,5,9,8,3,11,12,4,2/E:(3,4)(7,8)/rA:17nCOCOCCCCCCNNCCCCC/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s9;s8;s12;s13;s14;s15;s12s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₈N₂O₂
All Atoms:	35
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	8.29249
Area:	420.666
Solvation:	-2.22415
Coulombic:	-42.7306

Bond Count [?]

All:	18
Single:	14
Double:	4
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	234.294
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	2.21
LogP (Chemaxon):	1.8

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