ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4694038

Chemical ID:

4694038

Name [?]:

amino-[2-(1-piperidyl)phenyl]-methanone oxime

SMILES [?]:

c1ccc(c(c1)C(=NO)N)N2CCCCC2

InChi [?]:

InChI=1/C12H17N3O/c13-12(14-16)10-6-2-3-7-11(10)15-8-4-1-5-9-15/h2-3,6-7,16H,1,4-5,8-9H2,(H2,13,14)

InChi Info:

AuxInfo=1/1/N:14,1,2,13,15,6,3,12,16,5,4,7,10,8,11,9/E:(4,5)(8,9)/rA:16nCCCCCCCNONNCCCCC/rB:s1;d2;s3;d4;d1s5;s5;w7;s8;s7;s4;s11;s12;s13;s14;s11s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₇N₃O
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	7.52544
Area:	389.071
Solvation:	-2.20134
Coulombic:	-37.3778

Bond Count [?]

All:	17
Single:	13
Double:	4
Rotors:	2
Chiral:	1
Rigid Segments:	3

Chemical Properties

Molecular Weight:	219.283
H-Bond Donors:	3
H-Bond Acceptors:	4
XLogP:	2.54
LogP (Chemaxon):	1.82

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