ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6832438

Chemical ID:

6832438

Name [?]:

1-benzyl-4-aza-1-azoniacycloheptan-5-one

SMILES [?]:

c1ccc(cc1)C[NH+]2CCC(=O)NCC2

InChi [?]:

InChI=1/C12H16N2O/c15-12-6-8-14(9-7-13-12)10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,13,15)/p+1

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,10,14,9,15,7,4,11,13,8,12/E:(2,3)(4,5)/rA:15cCCCCCCCN+CCCONCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;s11;s13;s8s14;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₇N₂O+
All Atoms:	32
Heavy Atoms:	15
Chiral Atoms:	1

ZAP Information [?]

Total:	-23.8562
Area:	376.921
Solvation:	-33.2792
Coulombic:	12.2036

Bond Count [?]

All:	16
Single:	12
Double:	4
Rotors:	2
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	205.276
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	0.89
LogP (Chemaxon):	0.86

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