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Chemical ID: 6988136
Chemical ID:
6988136
Name [?]:
N-benzyl-N'-(5-bromo-2-oxo-indolin-3-ylidene)amino-butanediamide
SMILES [?]:
c1ccc(cc1)CNC(=O)CCC(=O)NN=C2c3cc(ccc3NC2=O)Br
InChi [?]:
InChI=1/C19H17BrN4O3/c20-13-6-7-15-14(10-13)18(19(27)22-15)24-23-17(26)9-8-16(25)21-11-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,21,25)(H,23,26)(H,22,24,27)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,21,22,11,12,19,7,4,20,18,23,9,13,17,25,27,8,24,15,16,10,14,26/E:(2,3)(4,5)/rA:27nCCCCCCCNCOCCCONNCCCCCCCNCOBr/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;s12;d13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s23;s17s24;d25;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17BrN4O3 |
All Atoms: | 44 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6023 |
Area: | 626.527 |
Solvation: | -4.06093 |
Coulombic: | -61.6055 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 429.267 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 2.81 |
LogP (Chemaxon): | 2.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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