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Chemical ID: 7467640

Chemical ID:

7467640

Name [?]:

2-methoxyethyl 3-(carbamoylmethyl)-9-methyl-2-oxo-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-triene-8-carboxylate

SMILES [?]:

Cc1c2c(ncn(c2=O)CC(=O)N)sc1C(=O)OCCOC

InChi [?]:

InChI=1/C13H15N3O5S/c1-7-9-11(15-6-16(12(9)18)5-8(14)17)22-10(7)13(19)21-4-3-20-2/h6H,3-5H2,1-2H3,(H2,14,17)

InChi Info:

AuxInfo=1/1/N:1,22,20,19,10,6,2,11,3,15,4,8,16,13,5,7,12,9,17,21,18,14/rA:22nCCCCNCNCOCCONSCCOOCCOC/rB:s1;s2;d3;s4;d5;s6;s3s7;d8;s7;s10;d11;s11;s4;d2s14;s15;d16;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₅N₃O₅S
All Atoms:	37
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	6.88502
Area:	515.76
Solvation:	-6.00898
Coulombic:	-72.0184

Bond Count [?]

All:	23
Single:	17
Double:	6
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	325.341
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	-1.68
LogP (Chemaxon):	-0.76

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