ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4879227

Chemical ID:

4879227

Name [?]:

5-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)pentan-1-amine

SMILES [?]:

c1ccc(cc1)CSc2nnc(o2)CCCCCN

InChi [?]:

InChI=1/C14H19N3OS/c15-10-6-2-5-9-13-16-17-14(18-13)19-11-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11,15H2

InChi Info:

AuxInfo=1/0/N:1,16,2,6,15,17,3,5,14,18,7,4,12,9,19,11,10,13,8/E:(3,4)(7,8)/rA:19nCCCCCCCSCNNCOCCCCCN/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;s9s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₉N₃OS
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	11.177
Area:	517.878
Solvation:	-1.76993
Coulombic:	-28.8952

Bond Count [?]

All:	20
Single:	15
Double:	5
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	277.386
H-Bond Donors:	2
H-Bond Acceptors:	1
XLogP:	3.5
LogP (Chemaxon):	2.45

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