ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7694149

Chemical ID:

7694149

Name [?]:

None

SMILES [?]:

CCSc1ccc2nnc(n2n1)c3ccc(cc3)C

InChi [?]:

InChI=1/C14H14N4S/c1-3-19-13-9-8-12-15-16-14(18(12)17-13)11-6-4-10(2)5-7-11/h4-9H,3H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,19,2,15,17,14,18,6,5,16,13,7,4,10,8,9,12,11,3/E:(4,5)(6,7)/rA:19nCCSCCCCNNCNNCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;s8;d9;s7s10;d4s11;s10;s13;d14;s15;d16;d13s17;s16;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₄N₄S
All Atoms:	33
Heavy Atoms:	19
Chiral Atoms:	None

ZAP Information [?]

Total:	9.99386
Area:	453.715
Solvation:	-1.34902
Coulombic:	-13.672

Bond Count [?]

All:	21
Single:	14
Double:	7
Rotors:	3
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	4.65
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