ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7177666

Chemical ID:

7177666

Name [?]:

(4-amino-1-piperidyl)-(3-methoxyphenyl)-methanone

SMILES [?]:

COc1cccc(c1)C(=O)N2CCC(CC2)N

InChi [?]:

InChI=1/C13H18N2O2/c1-17-12-4-2-3-10(9-12)13(16)15-7-5-11(14)6-8-15/h2-4,9,11H,5-8,14H2,1H3

InChi Info:

AuxInfo=1/0/N:1,5,6,4,13,15,12,16,8,7,14,3,9,17,11,10,2/E:(5,6)(7,8)/rA:17nCOCCCCCCCONCCCCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s9;s11;s12;s13;s14;s11s15;s14;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	7.24972
Area:	414.41
Solvation:	-3.11052
Coulombic:	-36.7986

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:	1.25
LogP (Chemaxon):	0.14

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