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Chemical ID: 6131461

Chemical ID:

6131461

Name [?]:

5-oxo-N-sec-butyl-9-thia-2,6-diazabicyclo[4.3.0]nona-1,3-diene-4-carboxamide

SMILES [?]:

CCC(C)NC(=O)c1cnc2n(c1=O)CCS2

InChi [?]:

InChI=1/C11H15N3O2S/c1-3-7(2)13-9(15)8-6-12-11-14(10(8)16)4-5-17-11/h6-7H,3-5H2,1-2H3,(H,13,15)

InChi Info:

AuxInfo=1/1/N:1,4,2,15,16,9,3,8,6,13,11,10,5,12,7,14,17/rA:17cCCCCNCOCCNCNCOCCS/rB:s1;s2;s3;s3;s5;d6;s6;d8;s9;d10;s11;s8s12;d13;s12;s15;s11s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₅N₃O₂S
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	1

ZAP Information [?]

Total:	8.57214
Area:	424.108
Solvation:	-2.03056
Coulombic:	-43.7212

Bond Count [?]

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

Chemical Properties

Molecular Weight:	253.322
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	0.21
LogP (Chemaxon):	0.74

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value