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Chemical ID: 5114792
Chemical ID:
5114792
Name [?]:
2-(5,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]oct-3-yl)acetic acid
SMILES [?]:
CC1(C2CCC1(C(=O)N(C2=O)CC(=O)O)C)C
InChi [?]:
InChI=1/C12H17NO4/c1-11(2)7-4-5-12(11,3)10(17)13(9(7)16)6-8(14)15/h7H,4-6H2,1-3H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,17,16,4,5,12,3,13,10,7,2,6,9,14,15,11,8/E:(1,2)(14,15)/rA:17cCCCCCCCONCOCCOOCC/rB:s1;s2;s3;s4;s2s5;s6;d7;s7;s3s9;d10;s9;s12;d13;s13;s6;s2;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H17NO4 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 6.40173 |
Area: | 380.653 |
Solvation: | -3.11459 |
Coulombic: | -51.1202 |
Bond Count [?]
All: | 18 |
Single: | 15 |
Double: | 3 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 239.268 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 0.47 |
LogP (Chemaxon): | 1.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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