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Chemical ID: 4149515

c1ccc(cc1)CNC(=O)CCCCCN2C(=O)c3cccc(c3C2=O)[N+](=O)[O-]

Chemical ID:

4149515

Name [?]:

N-benzyl-6-(4-nitro-1,3-dioxo-isoindolin-2-yl)-hexanamide

SMILES [?]:

c1ccc(cc1)CNC(=O)CCCCCN2C(=O)c3cccc(c3C2=O)[N+](=O)[O-]

InChi [?]:

InChI=1/C21H21N3O5/c25-18(22-14-15-8-3-1-4-9-15)12-5-2-6-13-23-20(26)16-10-7-11-17(24(28)29)19(16)21(23)27/h1,3-4,7-11H,2,5-6,12-14H2,(H,22,25)

InChi Info:

AuxInfo=1/1/N:1,13,2,6,12,14,21,3,5,20,22,11,15,7,4,19,23,9,24,17,25,8,16,27,10,18,26,28,29/E:(3,4)(8,9)(28,29)/CRV:24.5/rA:29nCCCCCCCNCOCCCCCNCOCCCCCCCON+OO-/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;s12;s13;s14;s15;s16;d17;s17;s19;d20;s21;d22;d19s23;s16s24;d25;s23;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₁N₃O₅
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	5.26667
Area:	648.712
Solvation:	-10.9511
Coulombic:	-54.8919

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	395.409
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	3.02
LogP (Chemaxon):	2.51

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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