ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7722232

Chemical ID:

7722232

Name [?]:

None

SMILES [?]:

CCN=C1N(C(=O)C(=Cc2cccc(c2)O)S1)CC

InChi [?]:

InChI=1/C14H16N2O2S/c1-3-15-14-16(4-2)13(18)12(19-14)9-10-6-5-7-11(17)8-10/h5-9,17H,3-4H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,19,2,18,12,11,13,15,9,10,14,8,6,4,3,5,16,7,17/rA:19nCCNCNCOCCCCCCCCOSCC/rB:s1;s2;w3;s4;s5;d6;s6;w8;s9;s10;d11;s12;d13;d10s14;s14;s4s8;s5;s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₆N₂O₂S
All Atoms:	35
Heavy Atoms:	19
Chiral Atoms:	None

ZAP Information [?]

Total:	9.10504
Area:	470.019
Solvation:	-2.64543
Coulombic:	-40.8871

Bond Count [?]

All:	20
Single:	14
Double:	6
Rotors:	3
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	2.22
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