ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6231253

CC(C)(C)C(=O)Nc1c2c(nn1C(C)(C)C)CS(=O)C2

Chemical ID:

6231253

Name [?]:

2,2-dimethyl-N-(3-oxo-7-tert-butyl-3$l^{4}-thia-6,7-diazabicyclo[3.3.0]octa-5,8-dien-8-yl)-propanamide

SMILES [?]:

CC(C)(C)C(=O)Nc1c2c(nn1C(C)(C)C)CS(=O)C2

InChi [?]:

InChI=1/C14H23N3O2S/c1-13(2,3)12(18)15-11-9-7-20(19)8-10(9)16-17(11)14(4,5)6/h7-8H2,1-6H3,(H,15,18)

InChi Info:

AuxInfo=1/1/N:1,3,4,14,15,16,20,17,9,10,8,5,2,13,7,11,12,6,19,18/E:(1,2,3)(4,5,6)/rA:20cCCCCCONCCCNNCCCCCSOC/rB:s1;s2;s2;s2;d5;s5;s7;d8;s9;d10;s8s11;s12;s13;s13;s13;s10;s17;d18;s9s18;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₂₃N₃O₂S
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	8.0497
Area:	466.94
Solvation:	-3.6238
Coulombic:	-26.683

Bond Count [?]

All:	21
Single:	17
Double:	4
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	297.417
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	0.35
LogP (Chemaxon):	0.31

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