ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7727443

Chemical ID:

7727443

Name [?]:

None

SMILES [?]:

CCn1c(=O)c2c(nc1SCC(=O)Nc3cc(on3)C)CCS2

InChi [?]:

InChI=1/C14H16N4O3S2/c1-3-18-13(20)12-9(4-5-22-12)15-14(18)23-7-11(19)16-10-6-8(2)21-17-10/h6H,3-5,7H2,1-2H3,(H,16,17,19)

InChi Info:

AuxInfo=1/1/N:1,20,2,21,22,16,11,17,7,15,12,6,4,9,8,14,19,3,13,5,18,23,10/rA:23nCCNCOCCNCSCCONCCCONCCCS/rB:s1;s2;s3;d4;s4;d6;s7;s3d8;s9;s10;s11;d12;s12;s14;s15;d16;s17;d15s18;s17;s7;s21;s6s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₆N₄O₃S₂
All Atoms:	39
Heavy Atoms:	23
Chiral Atoms:	None

ZAP Information [?]

Total:	9.63218
Area:	540.982
Solvation:	-3.89237
Coulombic:	-45.9076

Bond Count [?]

All:	25
Single:	19
Double:	6
Rotors:	6
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	0.87
LogP (Chemaxon):	None

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

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

Chemical Mix	Source	External ID	Descriptor	Value