ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7724053

Chemical ID:

7724053

Name [?]:

None

SMILES [?]:

Cc1cccc2c1n(c(=NC(=O)COc3ccccc3)s2)CC#C

InChi [?]:

InChI=1/C19H16N2O2S/c1-3-12-21-18-14(2)8-7-11-16(18)24-19(21)20-17(22)13-23-15-9-5-4-6-10-15/h1,4-11H,12-13H2,2H3

InChi Info:

AuxInfo=1/0/N:24,1,23,18,17,19,4,3,16,20,5,22,13,2,15,6,11,7,9,10,8,12,14,21/E:(5,6)(9,10)/rA:24nCCCCCCCNCNCOCOCCCCCCSCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;w9;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s6s9;s8;s22;t23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₆N₂O₂S
All Atoms:	40
Heavy Atoms:	24
Chiral Atoms:	None

ZAP Information [?]

Total:	9.46869
Area:	540.991
Solvation:	-4.05609
Coulombic:	-34.2308

Bond Count [?]

All:	26
Single:	17
Double:	8
Rotors:	5
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	4.03
LogP (Chemaxon):	None

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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