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Chemical ID: 7221454
Chemical ID:
7221454
Name [?]:
3-[2-(1-ethyl-3-methyl-pyrazol-4-yl)-2-oxo-ethyl]-3-hydroxy-indolin-2-one
SMILES [?]:
CCn1cc(c(n1)C)C(=O)CC2(c3ccccc3NC2=O)O
InChi [?]:
InChI=1/C16H17N3O3/c1-3-19-9-11(10(2)18-19)14(20)8-16(22)12-6-4-5-7-13(12)17-15(16)21/h4-7,9,22H,3,8H2,1-2H3,(H,17,21)
InChi Info:
AuxInfo=1/1/N:1,8,2,15,16,14,17,11,4,6,5,13,18,9,20,12,19,7,3,10,21,22/rA:22cCCNCCCNCCOCCCCCCCCNCOO/rB:s1;s2;s3;d4;s5;s3d6;s6;s5;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s18;s12s19;d20;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H17N3O3 |
All Atoms: | 39 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.29963 |
Area: | 484.794 |
Solvation: | -4.82022 |
Coulombic: | -48.4095 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 299.325 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.07 |
LogP (Chemaxon): | 0.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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