ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4450487

Chemical ID:

4450487

Name [?]:

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

SMILES [?]:

c1cc(ccc1NC(=O)CC2C(=O)N3CCN=C3S2)Br

InChi [?]:

InChI=1/C13H12BrN3O2S/c14-8-1-3-9(4-2-8)16-11(18)7-10-12(19)17-6-5-15-13(17)20-10/h1-4,10H,5-7H2,(H,16,18)

InChi Info:

AuxInfo=1/1/N:2,4,1,5,16,15,10,3,6,11,8,12,18,20,17,7,14,9,13,19/E:(1,2)(3,4)/rA:20cCCCCCCNCOCCCONCCNCSBr/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;s10;s11;d12;s12;s14;s15;s16;s14d17;s11s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₂BrN₃O₂S
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	1

ZAP Information [?]

Total:	8.55173
Area:	483.075
Solvation:	-3.52514
Coulombic:	-40.6364

Bond Count [?]

All:	22
Single:	16
Double:	6
Rotors:	4
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	354.223
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	1.0
LogP (Chemaxon):	2.38

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