ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7727391

Chemical ID:

7727391

Name [?]:

None

SMILES [?]:

CCn1c(=O)c2c(nc1SCC(=O)N3CCC(CC3)C)CCS2

InChi [?]:

InChI=1/C16H23N3O2S2/c1-3-19-15(21)14-12(6-9-22-14)17-16(19)23-10-13(20)18-7-4-11(2)5-8-18/h11H,3-10H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,20,2,16,18,21,15,19,22,11,17,7,12,6,4,9,8,14,3,13,5,23,10/E:(4,5)(7,8)/rA:23nCCNCOCCNCSCCONCCCCCCCCS/rB:s1;s2;s3;d4;s4;d6;s7;s3d8;s9;s10;s11;d12;s12;s14;s15;s16;s17;s14s18;s17;s7;s21;s6s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₃N₃O₂S₂
All Atoms:	46
Heavy Atoms:	23
Chiral Atoms:	None

ZAP Information [?]

Total:	10.6111
Area:	547.654
Solvation:	-3.08028
Coulombic:	-38.8741

Bond Count [?]

All:	25
Single:	21
Double:	4
Rotors:	5
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	1.53
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