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Chemical ID: 7357021

Chemical ID:

7357021

Name [?]:

N-(2-dimethylaminoethyl)-2-(4-nitrophenyl)sulfanyl-acetamide

SMILES [?]:

CN(C)CCNC(=O)CSc1ccc(cc1)[N+](=O)[O-]

InChi [?]:

InChI=1/C12H17N3O3S/c1-14(2)8-7-13-12(16)9-19-11-5-3-10(4-6-11)15(17)18/h3-6H,7-9H2,1-2H3,(H,13,16)

InChi Info:

AuxInfo=1/1/N:1,3,13,15,12,16,5,4,9,14,11,7,6,2,17,8,18,19,10/E:(1,2)(3,4)(5,6)(17,18)/CRV:15.5/rA:19nCNCCCNCOCSCCCCCCN+OO-/rB:s1;s2;s2;s4;s5;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s14;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₇N₃O₃S
All Atoms:	36
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	3.85352
Area:	506.668
Solvation:	-8.81319
Coulombic:	-36.7777

Bond Count [?]

All:	19
Single:	14
Double:	5
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	283.348
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	1.29
LogP (Chemaxon):	1.24

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value