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Chemical ID: 6318990

Chemical ID:

6318990

Name [?]:

methyl 5-(3-oxo-7-thia-2,4-diazabicyclo[3.3.0]octa-5,8-dien-8-yl)pentanoate

SMILES [?]:

COC(=O)CCCCc1c2c(cs1)[nH]c(=O)[nH]2

InChi [?]:

InChI=1/C11H14N2O3S/c1-16-9(14)5-3-2-4-8-10-7(6-17-8)12-11(15)13-10/h6H,2-5H2,1H3,(H2,12,13,15)

InChi Info:

AuxInfo=1/1/N:1,7,6,8,5,12,11,9,3,10,15,14,17,4,16,2,13/rA:17nCOCOCCCCCCCCSNCON/rB:s1;s2;d3;s3;s5;s6;s7;s8;d9;s10;d11;s9s12;s11;s14;d15;s10s15;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₄N₂O₃S
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	8.41201
Area:	453.436
Solvation:	-2.92388
Coulombic:	-51.3338

Bond Count [?]

All:	18
Single:	14
Double:	4
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	254.307
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	0.81
LogP (Chemaxon):	2.17

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