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Chemical ID: 7455152
Chemical ID:
7455152
Name [?]:
2-[5-hydroxy-1-(3-nitrophenyl)-pyrazol-3-yl]acetic acid
SMILES [?]:
c1cc(cc(c1)N(=O)=O)n2c(cc(n2)CC(=O)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/h1-4,6,15H,5H2,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,2,6,12,15,4,13,3,5,11,16,14,10,7,19,17,18,8,9/E:(16,17)(18,19)/CRV:14.5/rA:19nCCCCCCNOONCCCNCCOOO/rB:s1;d2;s3;d4;d1s5;s5;d7;d7;s3;s10;d11;s12;s10d13;s13;s15;d16;s16;s11;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H9N3O5 |
All Atoms: | 28 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 1.95393 |
Area: | 443.241 |
Solvation: | -9.12708 |
Coulombic: | -56.7964 |
Bond Count [?]
All: | 20 |
Single: | 12 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 263.206 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 1.49 |
LogP (Chemaxon): | 1.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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