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Chemical ID: 4515552
Chemical ID:
4515552
Name [?]:
2-[1-(3-nitrophenyl)-5-oxo-4H-pyrazol-3-yl]acetic acid
SMILES [?]:
c1cc(cc(c1)[N+](=O)[O-])N2C(=O)CC(=N2)CC(=O)O
InChi [?]:
InChI=1/C11H9N3O5/c15-10-4-7(5-11(16)17)12-13(10)8-2-1-3-9(6-8)14(18)19/h1-3,6H,4-5H2,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,2,6,13,16,4,14,3,5,11,17,15,10,7,12,18,19,8,9/E:(16,17)(18,19)/CRV:14.5/rA:19nCCCCCCN+OO-NCOCCNCCOO/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;s10;d11;s11;s13;s10d14;s14;s16;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H9N3O5 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.00429 |
Area: | 433.634 |
Solvation: | -8.83656 |
Coulombic: | -49.1465 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 263.206 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 0.46 |
LogP (Chemaxon): | 1.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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