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Chemical ID: 4938354
Chemical ID:
4938354
Name [?]:
6-(1H-indol-3-yl)-4-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-4,5-dihydro-2H-pyridazin-3-one
SMILES [?]:
CC1=NNC(=O)C1C2CC(=NNC2=O)c3c[nH]c4c3cccc4
InChi [?]:
InChI=1/C16H15N5O2/c1-8-14(16(23)21-18-8)10-6-13(19-20-15(10)22)11-7-17-12-5-3-2-4-9(11)12/h2-5,7,10,14,17H,6H2,1H3,(H,20,22)(H,21,23)
InChi Info:
AuxInfo=1/1/N:1,21,22,20,23,9,16,2,19,8,15,18,10,7,13,5,17,3,11,12,4,14,6/rA:23cCCNNCOCCCCNNCOCCNCCCCCC/rB:s1;d2;s3;s4;d5;s2s5;s7;s8;s9;d10;s11;s8s12;d13;s10;d15;s16;s17;s15s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H15N5O2 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.55373 |
Area: | 479.986 |
Solvation: | -3.44592 |
Coulombic: | -46.9417 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 309.323 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 1.42 |
LogP (Chemaxon): | 1.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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