Chemical ID: 5656198

Cc1cc(nn1Cc2ccc(cc2)C(=O)OC)N(=O)=O
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

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Descriptor Annotations

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