Chemical ID: 5187083

c1cc(cnc1)N=C2c3cc(ccc3NC2=O)Br
Chemical ID:
5187083
Name [?]:
5-bromo-3-(3-pyridylimino)indolin-2-one
SMILES [?]:
c1cc(cnc1)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)
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:18nCCCCNCNCCCCCCCNCOBr/rB:s1;d2;s3;d4;d1s5;s3;w7;s8;s9;d10;s11;d12;d9s13;s14;s8s15;d16;s11;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H8BrN3O
All Atoms:18
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:7.77387
Area:408.654
Solvation:-2.44249
Coulombic:-32.4899
Bond Count [?]
All:20
Single:12
Double:8
Rotors:1
Chiral:1
Rigid Segments:2
Chemical Properties
Molecular Weight:302.126
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:1.79
LogP (Chemaxon):3.12

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Descriptor Annotations

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