ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7738092

Chemical ID:

7738092

Name [?]:

None

SMILES [?]:

C=CCNC(=O)C1(CCOCC1)c2cccs2

InChi [?]:

InChI=1/C13H17NO2S/c1-2-7-14-12(15)13(5-8-16-9-6-13)11-4-3-10-17-11/h2-4,10H,1,5-9H2,(H,14,15)

InChi Info:

AuxInfo=1/1/N:1,2,15,14,8,12,3,9,11,16,13,5,7,4,6,10,17/E:(5,6)(8,9)/rA:17nCCCNCOCCCOCCCCCCS/rB:d1;s2;s3;s4;d5;s5;s7;s8;s9;s10;s7s11;s7;d13;s14;d15;s13s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₇NO₂S
All Atoms:	34
Heavy Atoms:	17
Chiral Atoms:	None

ZAP Information [?]

Total:	7.79262
Area:	429.918
Solvation:	-2.95532
Coulombic:	-31.3649

Bond Count [?]

All:	18
Single:	14
Double:	4
Rotors:	5
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	1.31
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

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