ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 3860926

COCCN(c1nc(cs1)c2cc(ccc2OC)OC)C(=O)COc3ccccc3[N+](=O)[O-]

Chemical ID:

3860926

Name [?]:

N-[4-(2,5-dimethoxyphenyl)thiazol-2-yl]-N-(2-methoxyethyl)-2-(2-nitrophenoxy)-acetamide

SMILES [?]:

COCCN(c1nc(cs1)c2cc(ccc2OC)OC)C(=O)COc3ccccc3[N+](=O)[O-]

InChi [?]:

InChI=1/C22H23N3O7S/c1-29-11-10-24(21(26)13-32-20-7-5-4-6-18(20)25(27)28)22-23-17(14-33-22)16-12-15(30-2)8-9-19(16)31-3/h4-9,12,14H,10-11,13H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,20,18,28,27,29,26,14,15,4,3,12,23,9,13,11,8,30,16,25,21,6,7,5,31,22,32,33,2,19,17,24,10/E:(27,28)/CRV:25.5/rA:33nCOCCNCNCCSCCCCCCOCOCCOCOCCCCCCN+OO-/rB:s1;s2;s3;s4;s5;d6;s7;d8;s6s9;s8;s11;d12;s13;d14;d11s15;s16;s17;s13;s19;s5;d21;s21;s23;s24;s25;d26;s27;d28;d25s29;s30;d31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₃N₃O₇S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	-0.126439
Area:	692.615
Solvation:	-17.4418
Coulombic:	-58.645

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	12
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	473.5
H-Bond Donors:	0
H-Bond Acceptors:	9
XLogP:	3.06
LogP (Chemaxon):	3.27

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