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Chemical ID: 5773809
Chemical ID:
5773809
Name [?]:
1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxylic acid
SMILES [?]:
c1ccc(cc1)c2nnn(n2)Cn3ccc(n3)C(=O)O
InChi [?]:
InChI=1/C12H10N6O2/c19-12(20)10-6-7-17(14-10)8-18-15-11(13-16-18)9-4-2-1-3-5-9/h1-7H,8H2,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,15,14,12,4,16,7,18,8,17,11,9,13,10,19,20/E:(2,3)(4,5)(19,20)/rA:20nCCCCCCCNNNNCNCCCNCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d7s10;s10;s12;s13;d14;s15;s13d16;s16;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H10N6O2 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.2055 |
Area: | 467.618 |
Solvation: | -3.48494 |
Coulombic: | -38.949 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 270.247 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.27 |
LogP (Chemaxon): | 1.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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