ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5168695

Chemical ID:

5168695

Name [?]:

isopropyl 2-(5-oxo-7-phenyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)acetate

SMILES [?]:

CC(C)OC(=O)Cn1cnc2c(c1=O)c(cs2)c3ccccc3

InChi [?]:

InChI=1/C17H16N2O3S/c1-11(2)22-14(20)8-19-10-18-16-15(17(19)21)13(9-23-16)12-6-4-3-5-7-12/h3-7,9-11H,8H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,3,21,20,22,19,23,7,16,9,2,18,15,5,12,11,13,10,8,6,14,4,17/E:(1,2)(4,5)(6,7)/rA:23nCCCOCOCNCNCCCOCCSCCCCCC/rB:s1;s2;s2;s4;d5;s5;s7;s8;d9;s10;d11;s8s12;d13;s12;d15;s11s16;s15;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₆N₂O₃S
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	9.80484
Area:	517.749
Solvation:	-3.13889
Coulombic:	-41.8853

Bond Count [?]

All:	25
Single:	17
Double:	8
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	328.387
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.63
LogP (Chemaxon):	2.98

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