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Chemical ID: 4547142

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

Chemical ID:

4547142

Name [?]:

N-[3-(2-methylpropanoylamino)phenyl]-5-(3-nitrophenyl)-furan-2-carboxamide

SMILES [?]:

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

InChi [?]:

InChI=1/C21H19N3O5/c1-13(2)20(25)22-15-6-4-7-16(12-15)23-21(26)19-10-9-18(29-19)14-5-3-8-17(11-14)24(27)28/h3-13H,1-2H3,(H,22,25)(H,23,26)

InChi Info:

AuxInfo=1/1/N:1,3,23,9,22,8,10,24,18,17,26,12,2,21,7,11,25,19,16,4,14,6,13,27,5,15,28,29,20/E:(1,2)(27,28)/CRV:24.5/rA:29nCCCCONCCCCCCNCOCCCCOCCCCCCN+OO-/rB:s1;s2;s2;d4;s4;s6;s7;d8;s9;d10;d7s11;s11;s13;d14;s14;d16;s17;d18;s16s19;s19;s21;d22;s23;d24;d21s25;s25;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₉N₃O₅
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	6.84165
Area:	638.727
Solvation:	-9.12652
Coulombic:	-62.3178

Bond Count [?]

All:	31
Single:	20
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	393.393
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	3.21
LogP (Chemaxon):	3.97

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