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Chemical ID: 7968191
Chemical ID:
7968191
Name [?]:
5-(3-nitrophenyl)-1H-pyrazole-3-carboxylic acid
SMILES [?]:
c1cc(cc(c1)[N+](=O)[O-])c2cc(n[nH]2)C(=O)O
InChi [?]:
InChI=1/C10H7N3O4/c14-10(15)9-5-8(11-12-9)6-2-1-3-7(4-6)13(16)17/h1-5H,(H,11,12)(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,2,6,4,11,3,5,10,12,15,14,13,7,16,17,8,9/E:(14,15)(16,17)/CRV:13.5/rA:17nCCCCCCN+OO-CCCNNCOO/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;d10;s11;d12;s10s13;s12;d15;s15;/rC:-.0167,1.379,.0096;1.1673,2.088,.0021;2.3843,1.4072,-.0132;2.3966,.0122,-.0208;1.2063,-.6853,-.0132;.0021,-.0041,.002;1.2175,-2.1654,-.0218;2.2768,-2.7663,-.0355;.1673,-2.7824,-.015;3.6577,2.1615,-.0218;3.7994,3.5207,-.0108;5.1923,3.7538,-.0257;5.7872,2.5769,-.0441;4.9152,1.6337,-.0362;5.8588,5.0709,-.0216;5.1945,6.0878,-.0039;7.2039,5.1452,-.0375;
Chemical Details
Atom Count
Formula: | C11H12N2O |
All Atoms: | 24 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.16624 |
Area: | 411.929 |
Solvation: | -8.13198 |
Coulombic: | -48.952 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 233.18 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 2.05 |
LogP (Chemaxon): | 1.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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