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Chemical ID: 4338673
Chemical ID:
4338673
Name [?]:
1-benzyl-2H-indazol-3-one
SMILES [?]:
c1ccc(cc1)Cn2c3ccccc3c(=O)[nH]2
InChi [?]:
InChI=1/C14H12N2O/c17-14-12-8-4-5-9-13(12)16(15-14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,17)
InChi Info:
AuxInfo=1/1/N:1,2,6,12,11,3,5,13,10,7,4,14,9,15,17,8,16/E:(2,3)(6,7)/rA:17cCCCCCCCNCCCCCCCON/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s14;d15;s8s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H12N2O |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.89735 |
Area: | 398.568 |
Solvation: | -2.06686 |
Coulombic: | -24.8381 |
Bond Count [?]
All: | 19 |
Single: | 12 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 224.258 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.46 |
LogP (Chemaxon): | 2.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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