ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5362166

Chemical ID:

5362166

Name [?]:

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

SMILES [?]:

CCCOc1ccc(cc1)NC(=O)CC2C(=O)N3CCN=C3S2

InChi [?]:

InChI=1/C16H19N3O3S/c1-2-9-22-12-5-3-11(4-6-12)18-14(20)10-13-15(21)19-8-7-17-16(19)23-13/h3-6,13H,2,7-10H2,1H3,(H,18,20)

InChi Info:

AuxInfo=1/1/N:1,2,7,9,6,10,20,19,3,14,8,5,15,12,16,22,21,11,18,13,17,4,23/E:(3,4)(5,6)/rA:23cCCCOCCCCCCNCOCCCONCCNCS/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;s14;s15;d16;s16;s18;s19;s20;s18d21;s15s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₉N₃O₃S
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	1

ZAP Information [?]

Total:	8.86882
Area:	544.404
Solvation:	-4.74127
Coulombic:	-47.8111

Bond Count [?]

All:	25
Single:	19
Double:	6
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	333.406
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	0.9
LogP (Chemaxon):	2.15

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