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Chemical ID: 7968192
Chemical ID:
7968192
Name [?]:
5-(6-methoxy-2-naphthyl)-1H-pyrazole-3-carboxylic acid
SMILES [?]:
COc1ccc2cc(ccc2c1)c3cc(n[nH]3)C(=O)O
InChi [?]:
InChI=1/C15H12N2O3/c1-20-12-5-4-9-6-11(3-2-10(9)7-12)13-8-14(15(18)19)17-16-13/h2-8H,1H3,(H,16,17)(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,10,9,5,4,7,12,14,6,11,8,3,13,15,18,17,16,19,20,2/E:(18,19)/rA:20nCOCCCCCCCCCCCCCNNCOO/rB:s1;s2;s3;d4;s5;s6;d7;s8;d9;d6s10;d3s11;s8;d13;s14;d15;s13s16;s15;d18;s18;/rC:-.0173,1.4248,.0099;.0021,-.0041,.002;-1.2932,-.4145,.0122;-2.3182,.5368,.0213;-3.6237,.1566,.0315;-3.9522,-1.2115,.0325;-5.2899,-1.6348,.0424;-5.5755,-2.9889,.0427;-4.5382,-3.9376,.0337;-3.2381,-3.5473,.0241;-2.9144,-2.1778,.0229;-1.5768,-1.7508,.0077;-6.984,-3.4417,.0531;-7.4239,-4.736,.0602;-8.8336,-4.654,.0688;-9.1527,-3.3743,.0665;-8.0932,-2.648,.0634;-9.7758,-5.7903,.0778;-9.3536,-6.9295,.0783;-11.1039,-5.5641,.0855;
Chemical Details
Atom Count
Formula: | C9H9N3O |
All Atoms: | 32 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.56004 |
Area: | 459.266 |
Solvation: | -3.92161 |
Coulombic: | -45.702 |
Bond Count [?]
All: | 34 |
Single: | 26 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 268.267 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.46 |
LogP (Chemaxon): | 2.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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