ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7705954

Chemical ID:

7705954

Name [?]:

None

SMILES [?]:

CCOC(=O)CC(=O)CSc1nc(ns1)c2ccccc2

InChi [?]:

InChI=1/C14H14N2O3S2/c1-2-19-12(18)8-11(17)9-20-14-15-13(16-21-14)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,19,18,20,17,21,6,9,16,7,4,13,11,12,14,8,5,3,10,15/E:(4,5)(6,7)/rA:21nCCOCOCCOCSCNCNSCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s7;s9;s10;d11;s12;d13;s11s14;s13;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₄N₂O₃S₂
All Atoms:	35
Heavy Atoms:	21
Chiral Atoms:	None

ZAP Information [?]

Total:	8.48541
Area:	541.063
Solvation:	-5.04116
Coulombic:	-33.9264

Bond Count [?]

All:	22
Single:	15
Double:	7
Rotors:	8
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	2.68
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