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Chemical ID: 5656198
Chemical ID:
5656198
Name [?]:
methyl 4-[(5-methyl-3-nitro-pyrazol-1-yl)methyl]benzoate
SMILES [?]:
Cc1cc(nn1Cc2ccc(cc2)C(=O)OC)N(=O)=O
InChi [?]:
InChI=1/C13H13N3O4/c1-9-7-12(16(18)19)14-15(9)8-10-3-5-11(6-4-10)13(17)20-2/h3-7H,8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,17,9,13,10,12,3,7,2,8,11,4,14,5,6,18,15,19,20,16/E:(3,4)(5,6)(18,19)/CRV:16.5/rA:20nCCCCNNCCCCCCCCOOCNOO/rB:s1;d2;s3;d4;s2s5;s6;s7;s8;d9;s10;d11;d8s12;s11;d14;s14;s16;s4;d18;d18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H13N3O4 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.51373 |
Area: | 476.244 |
Solvation: | -8.39237 |
Coulombic: | -39.8151 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 275.26 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.7 |
LogP (Chemaxon): | 2.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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