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Chemical ID: 4559065
Chemical ID:
4559065
Name [?]:
5-bromo-1-[[2-(3-pyridyl)-1-piperidyl]methyl]indoline-2,3-dione
SMILES [?]:
c1cc(cnc1)C2CCCCN2CN3c4ccc(cc4C(=O)C3=O)Br
InChi [?]:
InChI=1/C19H18BrN3O2/c20-14-6-7-17-15(10-14)18(24)19(25)23(17)12-22-9-2-1-5-16(22)13-4-3-8-21-11-13/h3-4,6-8,10-11,16H,1-2,5,9,12H2
InChi Info:
AuxInfo=1/0/N:9,10,1,2,8,17,16,6,11,19,4,13,3,18,20,7,15,21,23,25,5,12,14,22,24/rA:25cCCCCNCCCCCCNCNCCCCCCCOCOBr/rB:s1;d2;s3;d4;d1s5;s3;s7;s8;s9;s10;s7s11;s12;s13;s14;s15;d16;s17;d18;d15s19;s20;d21;s14s21;d23;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18BrN3O2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.33873 |
Area: | 525.58 |
Solvation: | -3.80077 |
Coulombic: | -36.5169 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 400.269 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.94 |
LogP (Chemaxon): | 3.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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