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Chemical ID: 4844042

Chemical ID:

4844042

Name [?]:

2-(8-oxo-6-thia-1,4-diazabicyclo[3.3.0]oct-4-en-7-yl)-N-phenyl-acetamide

SMILES [?]:

c1ccc(cc1)NC(=O)CC2C(=O)N3CCN=C3S2

InChi [?]:

InChI=1/C13H13N3O2S/c17-11(15-9-4-2-1-3-5-9)8-10-12(18)16-7-6-14-13(16)19-10/h1-5,10H,6-8H2,(H,15,17)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,16,15,10,4,11,8,12,18,17,7,14,9,13,19/E:(2,3)(4,5)/rA:19cCCCCCCNCOCCCONCCNCS/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;s11;d12;s12;s14;s15;s16;s14d17;s11s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₃N₃O₂S
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	1

ZAP Information [?]

Total:	7.67479
Area:	450.656
Solvation:	-3.59161
Coulombic:	-40.8905

Bond Count [?]

All:	21
Single:	15
Double:	6
Rotors:	4
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	275.327
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	0.2
LogP (Chemaxon):	1.59

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