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Chemical ID: 6835227

Chemical ID:

6835227

Name [?]:

7-(4-ethoxyphenyl)-4-ethyl-8-methyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-5-one

SMILES [?]:

CCn1cnc2c(c1=O)c(c(s2)C)c3ccc(cc3)OCC

InChi [?]:

InChI=1/C17H18N2O2S/c1-4-19-10-18-16-15(17(19)20)14(11(3)22-16)12-6-8-13(9-7-12)21-5-2/h6-10H,4-5H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,22,13,2,21,15,19,16,18,4,11,14,17,10,7,6,8,5,3,9,20,12/E:(6,7)(8,9)/rA:22nCCNCNCCCOCCSCCCCCCCOCC/rB:s1;s2;s3;d4;s5;d6;s3s7;d8;s7;d10;s6s11;s11;s10;s14;d15;s16;d17;d14s18;s17;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₈N₂O₂S
All Atoms:	40
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	9.43787
Area:	502.88
Solvation:	-3.13414
Coulombic:	-30.0497

Bond Count [?]

All:	24
Single:	17
Double:	7
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	314.403
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	2.66
LogP (Chemaxon):	3.08

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