Chemical ID: 4123592

Cc1nnnn1c2ccc(cc2)C(=O)O
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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