ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5349444

Chemical ID:

5349444

Name [?]:

N-[(2-ethyltetrazol-5-yl)thiocarbamoyl]hexanamide

SMILES [?]:

CCCCCC(=O)NC(=S)Nc1nnn(n1)CC

InChi [?]:

InChI=1/C10H18N6OS/c1-3-5-6-7-8(17)11-10(18)12-9-13-15-16(4-2)14-9/h3-7H2,1-2H3,(H2,11,12,14,17,18)

InChi Info:

AuxInfo=1/1/N:1,18,2,17,3,4,5,6,12,9,8,11,13,16,14,15,7,10/rA:18nCCCCCCONCSNCNNNNCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;d9;s9;s11;s12;d13;s14;d12s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₀H₁₈N₆OS
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	9.37511
Area:	484.998
Solvation:	-2.74985
Coulombic:	-37.955

Bond Count [?]

All:	18
Single:	14
Double:	4
Rotors:	9
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	270.356
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	2.53
LogP (Chemaxon):	2.15

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