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Chemical ID: 5269904

Chemical ID:

5269904

Name [?]:

8-benzylamino-3-hydroxy-7-thia-2,9-diazabicyclo[4.3.0]nona-3,8,10-trien-5-one

SMILES [?]:

c1ccc(cc1)CNc2nc3c(s2)c(=O)cc([nH]3)O

InChi [?]:

InChI=1/C13H11N3O2S/c17-9-6-10(18)15-12-11(9)19-13(16-12)14-7-8-4-2-1-3-5-8/h1-6H,7H2,(H3,14,15,16,17,18)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,16,7,4,14,17,12,11,9,8,18,10,15,19,13/E:(2,3)(4,5)/rA:19nCCCCCCCNCNCCSCOCCNO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;s9s12;s12;d14;s14;d16;s11s17;s17;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₁N₃O₂S
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	8.43082
Area:	455.458
Solvation:	-2.95563
Coulombic:	-54.1607

Bond Count [?]

All:	21
Single:	14
Double:	7
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	273.311
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	1.87
LogP (Chemaxon):	3.72

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