ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 3992374

Chemical ID:

3992374

Name [?]:

2-amino-4,5-bis(2-thienyl)furan-3-carbonitrile

SMILES [?]:

c1cc(sc1)c2c(c(oc2c3cccs3)N)C#N

InChi [?]:

InChI=1/C13H8N2OS2/c14-7-8-11(9-3-1-5-17-9)12(16-13(8)15)10-4-2-6-18-10/h1-6H,15H2

InChi Info:

AuxInfo=1/0/N:1,13,2,12,5,14,17,7,3,11,6,10,8,18,16,9,4,15/rA:18nCCCSCCCCOCCCCCSNCN/rB:s1;d2;s3;d1s4;s3;s6;d7;s8;d6s9;s10;d11;s12;d13;s11s14;s8;s7;t17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₈N₂OS₂
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	9.0167
Area:	439.258
Solvation:	-1.96476
Coulombic:	-29.713

Bond Count [?]

All:	20
Single:	13
Double:	6
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	272.348
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	2.32
LogP (Chemaxon):	2.17

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