ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5044804

Chemical ID:

5044804

Name [?]:

1,1-dioxo-N-phenethyl-thiolan-3-amine

SMILES [?]:

c1ccc(cc1)CCNC2CCS(=O)(=O)C2

InChi [?]:

InChI=1/C12H17NO2S/c14-16(15)9-7-12(10-16)13-8-6-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2

InChi Info:

AuxInfo=1/0/N:1,2,6,3,5,7,11,8,12,16,4,10,9,14,15,13/E:(2,3)(4,5)(14,15)/CRV:16.6/rA:16cCCCCCCCCNCCCSOOC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s12;d13;d13;s10s13;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₇NO₂S
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	1

ZAP Information [?]

Total:	7.64503
Area:	430.175
Solvation:	-3.10935
Coulombic:	-11.3362

Bond Count [?]

All:	17
Single:	12
Double:	5
Rotors:	4
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	239.335
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	1.63
LogP (Chemaxon):	0.6

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