ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7705947

Chemical ID:

7705947

Name [?]:

None

SMILES [?]:

CCOC(=O)CSc1nc(ns1)c2ccccc2

InChi [?]:

InChI=1/C12H12N2O2S2/c1-2-16-10(15)8-17-12-13-11(14-18-12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,16,15,17,14,18,6,13,4,10,8,9,11,5,3,7,12/E:(4,5)(6,7)/rA:18nCCOCOCSCNCNSCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;s8s11;s10;s13;d14;s15;d16;d13s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₂N₂O₂S₂
All Atoms:	30
Heavy Atoms:	18
Chiral Atoms:	None

ZAP Information [?]

Total:	9.7682
Area:	484.067
Solvation:	-2.33349
Coulombic:	-30.3525

Bond Count [?]

All:	19
Single:	13
Double:	6
Rotors:	6
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	2.64
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