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Chemical ID: 6886408

Chemical ID:

6886408

Name [?]:

ethyl 4-hexyl-7-methyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-triene-8-carboxylate

SMILES [?]:

CCCCCCn1cnc2c(c1=O)c(c(s2)C(=O)OCC)C

InChi [?]:

InChI=1/C16H22N2O3S/c1-4-6-7-8-9-18-10-17-14-12(15(18)19)11(3)13(22-14)16(20)21-5-2/h10H,4-9H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,21,22,2,20,3,4,5,6,8,14,11,15,10,12,17,9,7,13,18,19,16/rA:22nCCCCCCNCNCCCOCCSCOOCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;s7s11;d12;s11;d14;s10s15;s15;d17;s17;s19;s20;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₂N₂O₃S
All Atoms:	44
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	11.4227
Area:	549.495
Solvation:	-2.31471
Coulombic:	-42.7119

Bond Count [?]

All:	23
Single:	18
Double:	5
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	322.424
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.77
LogP (Chemaxon):	3.07

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value