ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5911205

Cc1ccc(o1)CN(Cc2ccccc2)C(=O)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

5911205

Name [?]:

N-benzyl-N-[(5-methyl-2-furyl)methyl]-4-nitro-benzamide

SMILES [?]:

Cc1ccc(o1)CN(Cc2ccccc2)C(=O)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C20H18N2O4/c1-15-7-12-19(26-15)14-21(13-16-5-3-2-4-6-16)20(23)17-8-10-18(11-9-17)22(24)25/h2-12H,13-14H2,1H3

InChi Info:

AuxInfo=1/0/N:1,13,12,14,11,15,3,19,23,20,22,4,9,7,2,10,18,21,5,16,8,24,17,25,26,6/E:(3,4)(5,6)(8,9)(10,11)(24,25)/CRV:22.5/rA:26nCCCCCOCNCCCCCCCCOCCCCCCN+OO-/rB:s1;d2;s3;d4;s2s5;s5;s7;s8;s9;s10;d11;s12;d13;d10s14;s8;d16;s16;s18;d19;s20;d21;d18s22;s21;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₈N₂O₄
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	5.22064
Area:	561.434
Solvation:	-8.8152
Coulombic:	-36.769

Bond Count [?]

All:	28
Single:	18
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	350.368
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	3.69
LogP (Chemaxon):	3.66

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