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Chemical ID: 5155696
Chemical ID:
5155696
Name [?]:
2-benzyltetrazole-5-carboxylic acid
SMILES [?]:
c1ccc(cc1)Cn2nc(nn2)C(=O)O
InChi [?]:
InChI=1/C9H8N4O2/c14-9(15)8-10-12-13(11-8)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,7,4,10,13,11,9,12,8,14,15/E:(2,3)(4,5)(14,15)/rA:15nCCCCCCCNNCNNCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;s8d11;s10;d13;s13;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H8N4O2 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.42388 |
Area: | 379.701 |
Solvation: | -2.06866 |
Coulombic: | -35.7133 |
Bond Count [?]
All: | 16 |
Single: | 10 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 204.186 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 1.6 |
LogP (Chemaxon): | 1.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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