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Chemical ID: 6718704
Chemical ID:
6718704
Name [?]:
5-bromo-3-(1H-pyridin-3-ylimino)indolin-2-one
SMILES [?]:
c1cc(c[nH+]c1)N=C2c3cc(ccc3NC2=O)Br
InChi [?]:
InChI=1/C13H8BrN3O/c14-8-3-4-11-10(6-8)12(13(18)17-11)16-9-2-1-5-15-7-9/h1-7H,(H,16,17,18)/p+1
InChi Info:
AuxInfo=1/1/N:1,2,12,13,6,10,4,11,3,9,14,8,16,18,5,7,15,17/rA:18nCCCCN+CNCCCCCCCNCOBr/rB:s1;d2;s3;d4;d1s5;s3;w7;s8;s9;d10;s11;d12;d9s13;s14;s8s15;d16;s11;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H9BrN3O+ |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -26.9078 |
Area: | 408.65 |
Solvation: | -37.124 |
Coulombic: | -15.128 |
Bond Count [?]
All: | 20 |
Single: | 12 |
Double: | 8 |
Rotors: | 1 |
Chiral: | 1 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 303.134 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.79 |
LogP (Chemaxon): | 3.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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