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Chemical ID: 7248522

CN(Cc1ccc(cc1)Br)C(=O)CCN2C(=O)c3cccc(c3C2=O)[N+](=O)[O-]

Chemical ID:

7248522

Name [?]:

N-[(4-bromophenyl)methyl]-N-methyl-3-(4-nitro-1,3-dioxo-isoindolin-2-yl)-propanamide

SMILES [?]:

CN(Cc1ccc(cc1)Br)C(=O)CCN2C(=O)c3cccc(c3C2=O)[N+](=O)[O-]

InChi [?]:

InChI=1/C19H16BrN3O5/c1-21(11-12-5-7-13(20)8-6-12)16(24)9-10-22-18(25)14-3-2-4-15(23(27)28)17(14)19(22)26/h2-8H,9-11H2,1H3

InChi Info:

AuxInfo=1/0/N:1,20,19,21,5,9,6,8,13,14,3,4,7,18,22,11,23,16,24,10,2,15,26,12,17,25,27,28/E:(5,6)(7,8)(27,28)/CRV:23.5/rA:28nCNCCCCCCCBrCOCCNCOCCCCCCCON+OO-/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s2;d11;s11;s13;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s15s23;d24;s22;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₆BrN₃O₅
All Atoms:	44
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	4.21465
Area:	604.35
Solvation:	-10.8941
Coulombic:	-49.1133

Bond Count [?]

All:	30
Single:	20
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	446.252
H-Bond Donors:	0
H-Bond Acceptors:	8
XLogP:	2.88
LogP (Chemaxon):	2.5

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