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Chemical ID: 7248522
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
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Experimental Annotations
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Descriptor Annotations
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