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Chemical ID: 5573076
Chemical ID:
5573076
Name [?]:
6-bromo-2-(6-bromo-3-oxo-indolin-2-ylidene)-indolin-3-one
SMILES [?]:
c1cc2c(cc1Br)NC(=C3C(=O)c4ccc(cc4N3)Br)C2=O
InChi [?]:
InChI=1/C16H8Br2N2O2/c17-7-1-3-9-11(5-7)19-13(15(9)21)14-16(22)10-4-2-8(18)6-12(10)20-14/h1-6,19-20H
InChi Info:
AuxInfo=1/0/N:1,15,2,14,5,17,6,16,3,13,4,18,9,10,21,11,7,20,8,19,22,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:22nCCCCCCBrNCCCOCCCCCCNBrCO/rB:s1;d2;s3;d4;d1s5;s6;s4;s8;w9;s10;d11;s11;s13;d14;s15;d16;d13s17;s10s18;s16;s3s9;d21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H8Br2N2O2 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4307 |
Area: | 498.573 |
Solvation: | -2.03365 |
Coulombic: | -42.2412 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 0 |
Chiral: | 1 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 420.055 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 4.85 |
LogP (Chemaxon): | 4.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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