ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7723991

Chemical ID:

7723991

Name [?]:

None

SMILES [?]:

CCC(=O)N=c1n(c2cc(cc(c2s1)C)C)CC#C

InChi [?]:

InChI=1/C15H16N2OS/c1-5-7-17-12-9-10(3)8-11(4)14(12)19-15(17)16-13(18)6-2/h1,8-9H,6-7H2,2-4H3

InChi Info:

AuxInfo=1/0/N:19,1,16,15,18,2,17,11,9,10,12,8,3,13,6,5,7,4,14/rA:19nCCCONCNCCCCCCSCCCCC/rB:s1;s2;d3;s3;w5;s6;s7;s8;d9;s10;d11;d8s12;s6s13;s12;s10;s7;s17;t18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₆N₂OS
All Atoms:	35
Heavy Atoms:	19
Chiral Atoms:	None

ZAP Information [?]

Total:	9.70297
Area:	473.885
Solvation:	-2.14416
Coulombic:	-24.9822

Bond Count [?]

All:	20
Single:	14
Double:	5
Rotors:	3
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	3.32
LogP (Chemaxon):	None

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value