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Chemical ID: 6689540
Chemical ID:
6689540
Name [?]:
4-(2-aminoethyl)benzoic acid
SMILES [?]:
c1cc(ccc1CCN)C(=O)O
InChi [?]:
InChI=1/C9H11NO2/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4H,5-6,10H2,(H,11,12)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,7,8,6,3,10,9,11,12/E:(1,2)(3,4)(11,12)/rA:12nCCCCCCCCNCOO/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s3;d10;s10;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H11NO2 |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.85012 |
Area: | 343.411 |
Solvation: | -1.73515 |
Coulombic: | -40.9252 |
Bond Count [?]
All: | 12 |
Single: | 8 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 165.189 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 0.92 |
LogP (Chemaxon): | -2.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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