ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 3988658

Chemical ID:

3988658

Name [?]:

[2-(1-aminobutyl)thiazol-4-yl]-azetidin-1-yl-methanone

SMILES [?]:

CCCC(c1nc(cs1)C(=O)N2CCC2)N

InChi [?]:

InChI=1/C11H17N3OS/c1-2-4-8(12)10-13-9(7-16-10)11(15)14-5-3-6-14/h7-8H,2-6,12H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,14,3,13,15,8,4,7,5,10,16,6,12,11,9/E:(5,6)/rA:16cCCCCCNCCSCONCCCN/rB:s1;s2;s3;s4;d5;s6;d7;s5s8;s7;d10;s10;s12;s13;s12s14;s4;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₇N₃OS
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	1

ZAP Information [?]

Total:	9.12297
Area:	433.36
Solvation:	-1.71103
Coulombic:	-36.4353

Bond Count [?]

All:	17
Single:	14
Double:	3
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	239.338
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	0.82
LogP (Chemaxon):	0.6

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