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Chemical ID: 5844667
Chemical ID:
5844667
Name [?]:
N-(5-bromo-2-oxo-indolin-3-ylidene)aminobenzo[1,3]dioxole-5-carboxamide
SMILES [?]:
c1cc2c(cc1C(=O)NN=C3c4cc(ccc4NC3=O)Br)OCO2
InChi [?]:
InChI=1/C16H10BrN3O4/c17-9-2-3-11-10(6-9)14(16(22)18-11)19-20-15(21)8-1-4-12-13(5-8)24-7-23-12/h1-6H,7H2,(H,20,21)(H,18,19,22)
InChi Info:
AuxInfo=1/1/N:1,15,16,2,5,13,23,6,14,12,17,3,4,11,7,19,21,18,10,9,8,20,24,22/rA:24nCCCCCCCONNCCCCCCCNCOBrOCO/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;w10;s11;s12;d13;s14;d15;d12s16;s17;s11s18;d19;s14;s4;s22;s3s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H10BrN3O4 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.37806 |
Area: | 519.253 |
Solvation: | -5.60325 |
Coulombic: | -56.2421 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 388.172 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 3.42 |
LogP (Chemaxon): | 3.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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