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Chemical ID: 4911636

Chemical ID:

4911636

Name [?]:

ethyl 2-hydroxy-9-methyl-4-(morpholinomethyl)-7-thia-3,5-diazabicyclo[4.3.0]nona-2,4,8,10-tetraene-8-carboxylate

SMILES [?]:

CCOC(=O)c1c(c2c(nc(nc2s1)CN3CCOCC3)O)C

InChi [?]:

InChI=1/C15H19N3O4S/c1-3-22-15(20)12-9(2)11-13(19)16-10(17-14(11)23-12)8-18-4-6-21-7-5-18/h3-8H2,1-2H3,(H,16,17,19)

InChi Info:

AuxInfo=1/1/N:1,23,2,17,21,18,20,15,7,11,8,6,9,13,4,10,12,16,22,5,19,3,14/E:(4,5)(6,7)/rA:23nCCOCOCCCCNCNCSCNCCOCCOC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s10;d11;d8s12;s6s13;s11;s15;s16;s17;s18;s19;s16s20;s9;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₉N₃O₄S
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	8.99439
Area:	532.213
Solvation:	-4.31094
Coulombic:	-60.146

Bond Count [?]

All:	25
Single:	20
Double:	5
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	337.395
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	0.45
LogP (Chemaxon):	2.35

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