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Chemical ID: 6700826
Chemical ID:
6700826
Name [?]:
3-azaniumyl-3-(4-isopropoxyphenyl)-propanoate
SMILES [?]:
CC(C)Oc1ccc(cc1)C(CC(=O)[O-])[NH3+]
InChi [?]:
InChI=1/C12H17NO3/c1-8(2)16-10-5-3-9(4-6-10)11(13)7-12(14)15/h3-6,8,11H,7,13H2,1-2H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,3,7,9,6,10,12,2,8,5,11,13,16,14,15,4/E:(1,2)(3,4)(5,6)(14,15)/rA:16cCCCOCCCCCCCCCOO-N+/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s8;s11;s12;d13;s13;s11;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H17NO3 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -30.574 |
Area: | 416.934 |
Solvation: | -40.9974 |
Coulombic: | -7.21152 |
Bond Count [?]
All: | 16 |
Single: | 12 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 223.268 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 1.1 |
LogP (Chemaxon): | -0.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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