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Chemical ID: 5308166

CCCCC(=O)Nc1cccc(c1)NC(=O)c2ccc(o2)c3cccc(c3)[N+](=O)[O-]

Chemical ID:

5308166

Name [?]:

5-(3-nitrophenyl)-N-(3-pentanoylaminophenyl)-furan-2-carboxamide

SMILES [?]:

CCCCC(=O)Nc1cccc(c1)NC(=O)c2ccc(o2)c3cccc(c3)[N+](=O)[O-]

InChi [?]:

InChI=1/C22H21N3O5/c1-2-3-10-21(26)23-16-7-5-8-17(14-16)24-22(27)20-12-11-19(30-20)15-6-4-9-18(13-15)25(28)29/h4-9,11-14H,2-3,10H2,1H3,(H,23,26)(H,24,27)

InChi Info:

AuxInfo=1/1/N:1,2,3,24,10,23,9,11,25,4,19,18,27,13,22,8,12,26,20,17,5,15,7,14,28,6,16,29,30,21/E:(28,29)/CRV:25.5/rA:30nCCCCCONCCCCCCNCOCCCCOCCCCCCN+OO-/rB:s1;s2;s3;s4;d5;s5;s7;s8;d9;s10;d11;d8s12;s12;s14;d15;s15;d17;s18;d19;s17s20;s20;s22;d23;s24;d25;d22s26;s26;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₁N₃O₅
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	7.56402
Area:	669.198
Solvation:	-9.16593
Coulombic:	-62.3388

Bond Count [?]

All:	32
Single:	21
Double:	11
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	407.419
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	4.06
LogP (Chemaxon):	4.2

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