ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6206291

Chemical ID:

6206291

Name [?]:

4-(7,7-dioxo-7$l^{6}-thia-8,10-diazabicyclo[4.4.0]deca-2,4,9,11-tetraen-9-yl)-N-isopentyl-butanamide

SMILES [?]:

CC(C)CCNC(=O)CCCC1=Nc2ccccc2S(=O)(=O)N1

InChi [?]:

InChI=1/C16H23N3O3S/c1-12(2)10-11-17-16(20)9-5-8-15-18-13-6-3-4-7-14(13)23(21,22)19-15/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,17,20)(H,18,19)

InChi Info:

AuxInfo=1/1/N:1,3,16,17,10,15,18,11,9,4,5,2,14,19,12,7,6,13,23,8,21,22,20/E:(1,2)(21,22)/CRV:23.6/rA:23nCCCCCNCOCCCCNCCCCCCSOON/rB:s1;s2;s2;s4;s5;s6;d7;s7;s9;s10;s11;d12;s13;s14;d15;s16;d17;d14s18;s19;d20;d20;s12s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₃N₃O₃S
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	10.7603
Area:	567.097
Solvation:	-3.41708
Coulombic:	-37.5787

Bond Count [?]

All:	24
Single:	17
Double:	7
Rotors:	8
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	337.438
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	2.03
LogP (Chemaxon):	2.26

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