ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4807425

Chemical ID:

4807425

Name [?]:

None

SMILES [?]:

c1nc2c3c4c(sc3nc(n2n1)NCCCO)CCC4

InChi [?]:

InChI=1/C13H15N5OS/c19-6-2-5-14-13-17-12-10(11-15-7-16-18(11)13)8-3-1-4-9(8)20-12/h7,19H,1-6H2,(H,14,17)

InChi Info:

AuxInfo=1/1/N:19,15,20,18,14,16,1,5,6,4,3,8,10,13,2,12,9,11,17,7/rA:20nCNCCCCSCNCNNNCCCOCCC/rB:s1;d2;s3;s4;d5;s6;d4s7;s8;d9;s3s10;d1s11;s10;s13;s14;s15;s16;s6;s18;s5s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₅N₅OS
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	9.05598
Area:	477.944
Solvation:	-2.89262
Coulombic:	-46.0174

Bond Count [?]

All:	23
Single:	18
Double:	5
Rotors:	4
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	289.357
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	0.33
LogP (Chemaxon):	2.11

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