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Chemical ID: 6619682
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
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Experimental Annotations
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Descriptor Annotations
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