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Chemical ID: 6716212
Chemical ID:
6716212
Name [?]:
4-(1H-indol-3-ylmethylene)-5-oxo-1-phenyl-pyrazole-3-carboxylate
SMILES [?]:
c1ccc(cc1)N2C(=O)C(=Cc3c[nH]c4c3cccc4)C(=N2)C(=O)[O-]
InChi [?]:
InChI=1/C19H13N3O3/c23-18-15(10-12-11-20-16-9-5-4-8-14(12)16)17(19(24)25)21-22(18)13-6-2-1-3-7-13/h1-11,20H,(H,24,25)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,6,18,19,3,5,17,20,11,13,12,4,16,10,15,21,8,23,14,22,7,9,24,25/E:(2,3)(6,7)(24,25)/rA:25nCCCCCCNCOCCCCNCCCCCCCNCOO-/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;w10;s11;d12;s13;s14;s12s15;d16;s17;d18;d15s19;s10;s7d21;s21;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H12N3O3- |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -30.4656 |
Area: | 503.842 |
Solvation: | -43.0616 |
Coulombic: | -31.6654 |
Bond Count [?]
All: | 28 |
Single: | 17 |
Double: | 11 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 330.317 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.75 |
LogP (Chemaxon): | 4.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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