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Chemical ID: 6886411

Chemical ID:

6886411

Name [?]:

ethyl 3-cyclohexyl-9-methyl-2-oxo-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-triene-8-carboxylate

SMILES [?]:

CCOC(=O)c1c(c2c(s1)ncn(c2=O)C3CCCCC3)C

InChi [?]:

InChI=1/C16H20N2O3S/c1-3-21-16(20)13-10(2)12-14(22-13)17-9-18(15(12)19)11-7-5-4-6-8-11/h9,11H,3-8H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,22,2,19,18,20,17,21,12,7,16,8,6,9,14,4,11,13,15,5,3,10/E:(5,6)(7,8)/rA:22nCCOCOCCCCSNCNCOCCCCCCC/rB:s1;s2;s3;d4;s4;d6;s7;d8;s6s9;s9;d11;s12;s8s13;d14;s13;s16;s17;s18;s19;s16s20;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₀N₂O₃S
All Atoms:	42
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	10.5582
Area:	510.515
Solvation:	-2.20469
Coulombic:	-42.3792

Bond Count [?]

All:	24
Single:	19
Double:	5
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	320.408
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.11
LogP (Chemaxon):	2.65

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