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Chemical ID: 6456367
Chemical ID:
6456367
Name [?]:
4-[(5-methyl-3-nitro-pyrazol-1-yl)methyl]benzohydrazide
SMILES [?]:
Cc1cc(nn1Cc2ccc(cc2)C(=O)NN)[N+](=O)[O-]
InChi [?]:
InChI=1/C12H13N5O3/c1-8-6-11(17(19)20)15-16(8)7-9-2-4-10(5-3-9)12(18)14-13/h2-6H,7,13H2,1H3,(H,14,18)
InChi Info:
AuxInfo=1/1/N:1,9,13,10,12,3,7,2,8,11,4,14,17,16,5,6,18,15,19,20/E:(2,3)(4,5)(19,20)/CRV:17.5/rA:20nCCCCNNCCCCCCCCONNN+OO-/rB:s1;d2;s3;d4;s2s5;s6;s7;s8;d9;s10;d11;d8s12;s11;d14;s14;s16;s4;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H13N5O3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.50754 |
Area: | 473.208 |
Solvation: | -9.32265 |
Coulombic: | -47.339 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 275.264 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 1.04 |
LogP (Chemaxon): | 1.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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