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Chemical ID: 7432213
Chemical ID:
7432213
Name [?]:
3-(4-methoxyphenyl)-3-tetrazol-1-yl-propanoic acid
SMILES [?]:
COc1ccc(cc1)C(CC(=O)O)n2cnnn2
InChi [?]:
InChI=1/C11H12N4O3/c1-18-9-4-2-8(3-5-9)10(6-11(16)17)15-7-12-13-14-15/h2-5,7,10H,6H2,1H3,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,5,7,4,8,10,15,6,3,9,11,16,17,18,14,12,13,2/E:(2,3)(4,5)(16,17)/rA:18cCOCCCCCCCCCOONCNNN/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s11;s9;s14;d15;s16;s14d17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H12N4O3 |
All Atoms: | 30 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.63734 |
Area: | 425.128 |
Solvation: | -4.99087 |
Coulombic: | -35.6322 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 248.238 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 0.28 |
LogP (Chemaxon): | 0.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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