ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7682354

Chemical ID:

7682354

Name [?]:

None

SMILES [?]:

CCOC(=O)c1c2n(c3c1ncnc3SC)CCC2

InChi [?]:

InChI=1/C13H15N3O2S/c1-3-18-13(17)9-8-5-4-6-16(8)11-10(9)14-7-15-12(11)19-2/h7H,3-6H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,16,2,18,19,17,12,7,6,10,9,14,4,11,13,8,5,3,15/rA:19nCCOCOCCNCCNCNCSCCCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;s6s9;d10;s11;d12;d9s13;s14;s15;s8;s17;s7s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₅N₃O₂S
All Atoms:	34
Heavy Atoms:	19
Chiral Atoms:	None

ZAP Information [?]

Total:	9.44964
Area:	463.11
Solvation:	-2.12812
Coulombic:	-36.8266

Bond Count [?]

All:	21
Single:	16
Double:	5
Rotors:	4
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	1.6
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