ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4291008

COc1cc(ccc1OCc2ccccc2)C=NNC(=O)COc3ccccc3[N+](=O)[O-]

Chemical ID:

4291008

Name [?]:

N-[(4-benzyloxy-3-methoxy-phenyl)methyleneamino]-2-(2-nitrophenoxy)-acetamide

SMILES [?]:

COc1cc(ccc1OCc2ccccc2)C=NNC(=O)COc3ccccc3[N+](=O)[O-]

InChi [?]:

InChI=1/C23H21N3O6/c1-30-22-13-18(11-12-21(22)31-15-17-7-3-2-4-8-17)14-24-25-23(27)16-32-20-10-6-5-9-19(20)26(28)29/h2-14H,15-16H2,1H3,(H,25,27)

InChi Info:

AuxInfo=1/1/N:1,14,13,15,27,26,12,16,28,25,6,7,4,17,10,22,11,5,29,24,8,3,20,18,19,30,21,31,32,2,9,23/E:(3,4)(7,8)(28,29)/CRV:26.5/rA:32nCOCCCCCCOCCCCCCCCNNCOCOCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s5;w17;s18;s19;d20;s20;s22;s23;s24;d25;s26;d27;d24s28;s29;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₁N₃O₆
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	-0.320073
Area:	692.089
Solvation:	-17.6223
Coulombic:	-49.0698

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	11
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	435.429
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	4.72
LogP (Chemaxon):	4.24

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