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Chemical ID: 3994507
Chemical ID:
3994507
Name [?]:
3-benzylaminopropanoic acid
SMILES [?]:
c1ccc(cc1)CNCCC(=O)O
InChi [?]:
InChI=1/C10H13NO2/c12-10(13)6-7-11-8-9-4-2-1-3-5-9/h1-5,11H,6-8H2,(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,10,9,7,4,11,8,12,13/E:(2,3)(4,5)(12,13)/rA:13nCCCCCCCNCCCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;s11;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H13NO2 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.19832 |
Area: | 373.871 |
Solvation: | -2.14846 |
Coulombic: | -35.8329 |
Bond Count [?]
All: | 13 |
Single: | 9 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 179.216 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 1.07 |
LogP (Chemaxon): | -1.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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