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Chemical ID: 4099795
Chemical ID:
4099795
Name [?]:
N-[(3-iodo-4,5-dimethoxy-phenyl)methyleneamino]benzofuran-2-carboxamide
SMILES [?]:
COc1cc(cc(c1OC)I)C=NNC(=O)c2cc3ccccc3o2
InChi [?]:
InChI=1/C18H15IN2O4/c1-23-15-8-11(7-13(19)17(15)24-2)10-20-21-18(22)16-9-12-5-3-4-6-14(12)25-16/h3-10H,1-2H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,10,21,22,20,23,6,4,18,12,5,19,7,24,3,17,8,15,11,13,14,16,2,9,25/rA:25nCOCCCCCCOCICNNCOCCCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s5;w12;s13;s14;d15;s15;d17;s18;s19;d20;s21;d22;d19s23;s17s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15IN2O4 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.21686 |
Area: | 554.528 |
Solvation: | -5.64634 |
Coulombic: | -43.6143 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 450.227 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.68 |
LogP (Chemaxon): | 4.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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