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Chemical ID: 7159712
Chemical ID:
7159712
Name [?]:
4-iodo-2-methyl-N-(4-methyl-2-oxo-chromen-7-yl)-pyrazole-3-carboxamide
SMILES [?]:
Cc1cc(=O)oc2c1ccc(c2)NC(=O)c3c(cnn3C)I
InChi [?]:
InChI=1/C15H12IN3O3/c1-8-5-13(20)22-12-6-9(3-4-10(8)12)18-15(21)14-11(16)7-17-19(14)2/h3-7H,1-2H3,(H,18,21)
InChi Info:
AuxInfo=1/1/N:1,21,10,9,3,12,18,2,11,8,17,7,4,16,14,22,19,13,20,5,15,6/rA:22nCCCCOOCCCCCCNCOCCCNNCI/rB:s1;d2;s3;d4;s4;s6;s2s7;d8;s9;d10;d7s11;s11;s13;d14;s14;d16;s17;d18;s16s19;s20;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H12IN3O3 |
All Atoms: | 34 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.99353 |
Area: | 502.429 |
Solvation: | -3.56719 |
Coulombic: | -43.3883 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 409.179 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.67 |
LogP (Chemaxon): | 2.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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