ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7655490

Chemical ID:

7655490

Name [?]:

None

SMILES [?]:

Cc1cccc(c1)NC(=S)NN=Cc2cc(ccc2O)OC

InChi [?]:

InChI=1/C16H17N3O2S/c1-11-4-3-5-13(8-11)18-16(22)19-17-10-12-9-14(21-2)6-7-15(12)20/h3-10,20H,1-2H3,(H2,18,19,22)

InChi Info:

AuxInfo=1/1/N:1,22,4,3,5,17,18,7,15,13,2,14,6,16,19,9,12,8,11,20,21,10/rA:22nCCCCCCCNCSNNCCCCCCCOOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;w12;s13;s14;d15;s16;d17;d14s18;s19;s16;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₇N₃O₂S
All Atoms:	39
Heavy Atoms:	22
Chiral Atoms:	None

ZAP Information [?]

Total:	8.77065
Area:	522.202
Solvation:	-4.28439
Coulombic:	-45.2882

Bond Count [?]

All:	23
Single:	15
Double:	8
Rotors:	6
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	4.31
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