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Chemical ID: 6710357
Chemical ID:
6710357
Name [?]:
2-benzylammonioacetate
SMILES [?]:
c1ccc(cc1)C[NH2+]CC(=O)[O-]
InChi [?]:
InChI=1/C9H11NO2/c11-9(12)7-10-6-8-4-2-1-3-5-8/h1-5,10H,6-7H2,(H,11,12)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,7,9,4,10,8,11,12/E:(2,3)(4,5)(11,12)/rA:12nCCCCCCCN+CCOO-/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s10;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H11NO2 |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -24.694 |
Area: | 346.166 |
Solvation: | -33.3481 |
Coulombic: | -11.966 |
Bond Count [?]
All: | 12 |
Single: | 8 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 165.189 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 0.44 |
LogP (Chemaxon): | -1.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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