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Chemical ID: 5551629

CC(=O)c1ccc(cc1)NC(=O)c2ccc(c(c2)[N+](=O)[O-])N3CCCC3

Chemical ID:

5551629

Name [?]:

N-(4-acetylphenyl)-3-nitro-4-pyrrolidin-1-yl-benzamide

SMILES [?]:

CC(=O)c1ccc(cc1)NC(=O)c2ccc(c(c2)[N+](=O)[O-])N3CCCC3

InChi [?]:

InChI=1/C19H19N3O4/c1-13(23)14-4-7-16(8-5-14)20-19(24)15-6-9-17(18(12-15)22(25)26)21-10-2-3-11-21/h4-9,12H,2-3,10-11H2,1H3,(H,20,24)

InChi Info:

AuxInfo=1/1/N:1,24,25,5,9,14,6,8,15,23,26,18,2,4,13,7,16,17,11,10,22,19,3,12,20,21/E:(2,3)(4,5)(7,8)(10,11)(25,26)/CRV:22.5/rA:26nCCOCCCCCCNCOCCCCCCN+OO-NCCCC/rB:s1;d2;s2;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;d14;s15;d16;d13s17;s17;d19;s19;s16;s22;s23;s24;s22s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₉N₃O₄
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	3.83996
Area:	563.068
Solvation:	-10.2367
Coulombic:	-44.5396

Bond Count [?]

All:	28
Single:	19
Double:	9
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	353.372
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.32
LogP (Chemaxon):	2.95

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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