Chemical ID: 6619682

c1cc2c(cc1N=C3c4cc(ccc4NC3=O)Br)OCO2
Chemical ID:
6619682
Name [?]:
3-benzo[1,3]dioxol-5-ylimino-5-bromo-indolin-2-one
SMILES [?]:
c1cc2c(cc1N=C3c4cc(ccc4NC3=O)Br)OCO2
InChi [?]:
InChI=1/C15H9BrN2O3/c16-8-1-3-11-10(5-8)14(15(19)18-11)17-9-2-4-12-13(6-9)21-7-20-12/h1-6H,7H2,(H,17,18,19)
InChi Info:
AuxInfo=1/1/N:12,1,13,2,10,5,20,11,6,9,14,3,4,8,16,18,7,15,17,21,19/rA:21nCCCCCCNCCCCCCCNCOBrOCO/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;s9;d10;s11;d12;d9s13;s14;s8s15;d16;s11;s4;s19;s3s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H9BrN2O3
All Atoms:21
Heavy Atoms:21
Chiral Atoms:0
ZAP Information [?]
Total:7.65102
Area:449.726
Solvation:-3.59212
Coulombic:-43.5014
Bond Count [?]
All:24
Single:16
Double:8
Rotors:1
Chiral:1
Rigid Segments:2
Chemical Properties
Molecular Weight:345.148
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:2.8
LogP (Chemaxon):4.11

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue