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Chemical ID: 4123592
Chemical ID:
4123592
Name [?]:
4-(5-methyltetrazol-1-yl)benzoic acid
SMILES [?]:
Cc1nnnn1c2ccc(cc2)C(=O)O
InChi [?]:
InChI=1/C9H8N4O2/c1-6-10-11-12-13(6)8-4-2-7(3-5-8)9(14)15/h2-5H,1H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,9,11,8,12,2,10,7,13,3,4,5,6,14,15/E:(2,3)(4,5)(14,15)/rA:15nCCNNNNCCCCCCCOO/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s9;d10;d7s11;s10;d13;s13;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H8N4O2 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.07395 |
Area: | 369.222 |
Solvation: | -2.15661 |
Coulombic: | -32.0258 |
Bond Count [?]
All: | 16 |
Single: | 10 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 204.186 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 0.43 |
LogP (Chemaxon): | 0.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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