Chemical ID: 6700826

CC(C)Oc1ccc(cc1)C(CC(=O)[O-])[NH3+]
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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