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Chemical ID: 4677154
Chemical ID:
4677154
Name [?]:
6-morpholinocarbonylbicyclo[2.2.1]hept-2-ene-5-carboxylic acid
SMILES [?]:
C1COCCN1C(=O)C2C3CC(C2C(=O)O)C=C3
InChi [?]:
InChI=1/C13H17NO4/c15-12(14-3-5-18-6-4-14)10-8-1-2-9(7-8)11(10)13(16)17/h1-2,8-11H,3-7H2,(H,16,17)
InChi Info:
AuxInfo=1/1/N:18,17,1,5,2,4,11,10,12,9,13,7,14,6,8,15,16,3/E:(3,4)(5,6)(16,17)/rA:18cCCOCCNCOCCCCCCOOCC/rB:s1;s2;s3;s4;s1s5;s6;d7;s7;s9;s10;s11;s9s12;s13;d14;s14;s12;s10d17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H17NO4 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 5.39502 |
Area: | 393.285 |
Solvation: | -4.43711 |
Coulombic: | -49.1439 |
Bond Count [?]
All: | 20 |
Single: | 17 |
Double: | 3 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 251.278 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | -0.21 |
LogP (Chemaxon): | -0.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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