ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7736119

COc1ccc(cc1OC)NC(=O)c2cc(cnc2)NS(=O)(=O)c3ccc4c(c3)OCCO4

Chemical ID:

7736119

Name [?]:

None

SMILES [?]:

COc1ccc(cc1OC)NC(=O)c2cc(cnc2)NS(=O)(=O)c3ccc4c(c3)OCCO4

InChi [?]:

InChI=1/C22H21N3O7S/c1-29-18-5-3-15(10-20(18)30-2)24-22(26)14-9-16(13-23-12-14)25-33(27,28)17-4-6-19-21(11-17)32-8-7-31-19/h3-6,9-13,25H,7-8H2,1-2H3,(H,24,26)

InChi Info:

AuxInfo=1/1/N:1,10,5,25,4,26,32,31,15,7,29,19,17,14,6,16,24,3,27,8,28,12,18,11,20,13,22,23,2,9,33,30,21/E:(27,28)/CRV:33.6/rA:33nCOCCCCCCOCNCOCCCCNCNSOOCCCCCCOCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;d12;s12;s14;d15;s16;d17;d14s18;s16;s20;d21;d21;s21;s24;d25;s26;d27;d24s28;s28;s30;s31;s27s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₁N₃O₇S
All Atoms:	54
Heavy Atoms:	33
Chiral Atoms:	None

ZAP Information [?]

Total:	8.40143
Area:	675.129
Solvation:	-8.4768
Coulombic:	-65.508

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	8
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	1.62
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