Chemical ID: 6716212

c1ccc(cc1)N2C(=O)C(=Cc3c[nH]c4c3cccc4)C(=N2)C(=O)[O-]
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

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Descriptor Annotations

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