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Chemical ID: 4593548

Chemical ID:

4593548

Name [?]:

ethyl 2-[(3-cyano-5-azabicyclo[4.3.0]nona-2,4,10-trien-4-yl)sulfanyl]acetate

SMILES [?]:

CCOC(=O)CSc1c(cc2c(n1)CCC2)C#N

InChi [?]:

InChI=1/C13H14N2O2S/c1-2-17-12(16)8-18-13-10(7-14)6-9-4-3-5-11(9)15-13/h6H,2-5,8H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,15,16,14,10,17,6,11,9,12,4,8,18,13,5,3,7/rA:18nCCOCOCSCCCCCNCCCCN/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s12;s14;s11s15;s9;t17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₄N₂O₂S
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	9.15526
Area:	467.768
Solvation:	-2.53893
Coulombic:	-26.963

Bond Count [?]

All:	19
Single:	14
Double:	4
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	262.329
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	1.53
LogP (Chemaxon):	2.26

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