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Chemical ID: 4469413

CCOC(=O)C1CCN(CC1)C(=O)CN2C(=O)c3ccccc3S2(=O)=O

Chemical ID:

4469413

Name [?]:

ethyl 1-[2-(7,7,9-trioxo-7$l^{6}-thia-8-azabicyclo[4.3.0]nona-2,4,10-trien-8-yl)acetyl]piperidine-4-carboxylate

SMILES [?]:

CCOC(=O)C1CCN(CC1)C(=O)CN2C(=O)c3ccccc3S2(=O)=O

InChi [?]:

InChI=1/C17H20N2O6S/c1-2-25-17(22)12-7-9-18(10-8-12)15(20)11-19-16(21)13-5-3-4-6-14(13)26(19,23)24/h3-6,12H,2,7-11H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,20,21,19,22,7,11,8,10,14,6,18,23,12,16,4,9,15,13,17,5,25,26,3,24/E:(7,8)(9,10)(23,24)/CRV:26.6/rA:26nCCOCOCCCNCCCOCNCOCCCCCCSOO/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s6s10;s9;d12;s12;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s15s23;d24;d24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₀N₂O₆S
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	9.48028
Area:	573.411
Solvation:	-4.85499
Coulombic:	-50.3486

Bond Count [?]

All:	28
Single:	20
Double:	8
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	380.417
H-Bond Donors:	0
H-Bond Acceptors:	8
XLogP:	0.57
LogP (Chemaxon):	0.2

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