ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7662981

Chemical ID:

7662981

Name [?]:

None

SMILES [?]:

Cn1c(nnc1SCC(=O)c2ccc(cc2)OC)C3CCCCC3

InChi [?]:

InChI=1/C18H23N3O2S/c1-21-17(14-6-4-3-5-7-14)19-20-18(21)24-12-16(22)13-8-10-15(23-2)11-9-13/h8-11,14H,3-7,12H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,18,22,21,23,20,24,12,16,13,15,8,11,19,14,9,3,6,4,5,2,10,17,7/E:(4,5)(6,7)(8,9)(10,11)/rA:24nCNCNNCSCCOCCCCCCOCCCCCCC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s14;s17;s3;s19;s20;s21;s22;s19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₃N₃O₂S
All Atoms:	47
Heavy Atoms:	24
Chiral Atoms:	None

ZAP Information [?]

Total:	10.285
Area:	567.979
Solvation:	-3.91449
Coulombic:	-27.6511

Bond Count [?]

All:	26
Single:	20
Double:	6
Rotors:	6
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	5.23
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