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Chemical ID: 6308202

Cc1cc(cc(c1)OCc2ccc(o2)C(=O)NN=CC=Cc3ccccc3[N+](=O)[O-])C

Chemical ID:

6308202

Name [?]:

5-[(3,5-dimethylphenoxy)methyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]furan-2-carboxamide

SMILES [?]:

Cc1cc(cc(c1)OCc2ccc(o2)C(=O)NN=CC=Cc3ccccc3[N+](=O)[O-])C

InChi [?]:

InChI=1/C23H21N3O5/c1-16-12-17(2)14-20(13-16)30-15-19-9-10-22(31-19)23(27)25-24-11-5-7-18-6-3-4-8-21(18)26(28)29/h3-14H,15H2,1-2H3,(H,25,27)

InChi Info:

AuxInfo=1/1/N:1,31,24,25,20,23,21,26,11,12,19,3,7,5,9,2,4,22,10,6,27,13,15,18,17,28,16,29,30,8,14/E:(1,2)(13,14)(16,17)(28,29)/CRV:26.5/rA:31nCCCCCCCOCCCCCOCONNCCCCCCCCCN+OO-C/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s11;d12;s10s13;s13;d15;s15;s17;w18;s19;w20;s21;s22;d23;s24;d25;d22s26;s27;d28;s28;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₁N₃O₅
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	7.68099
Area:	687.944
Solvation:	-9.51762
Coulombic:	-50.108

Bond Count [?]

All:	33
Single:	21
Double:	12
Rotors:	9
Chiral:	2
Rigid Segments:	8

Chemical Properties

Molecular Weight:	419.43
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	5.24
LogP (Chemaxon):	4.39

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