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Chemical ID: 7175582
Chemical ID:
7175582
Name [?]:
2-(4-bromo-5-methyl-pyrazol-1-yl)-N-(4-methyl-2-oxo-chromen-7-yl)-propanamide
SMILES [?]:
Cc1cc(=O)oc2c1ccc(c2)NC(=O)C(C)n3c(c(cn3)Br)C
InChi [?]:
InChI=1/C17H16BrN3O3/c1-9-6-16(22)24-15-7-12(4-5-13(9)15)20-17(23)11(3)21-10(2)14(18)8-19-21/h4-8,11H,1-3H3,(H,20,23)
InChi Info:
AuxInfo=1/1/N:1,24,17,10,9,3,12,21,2,19,16,11,8,20,7,4,14,23,22,13,18,5,15,6/rA:24cCCCCOOCCCCCCNCOCCNCCCNBrC/rB:s1;d2;s3;d4;s4;s6;s2s7;d8;s9;d10;d7s11;s11;s13;d14;s14;s16;s16;s18;d19;s20;s18d21;s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16BrN3O3 |
All Atoms: | 40 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.75395 |
Area: | 541.216 |
Solvation: | -4.77645 |
Coulombic: | -41.6629 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 390.231 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.92 |
LogP (Chemaxon): | 3.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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