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Chemical ID: 6359825
Chemical ID:
6359825
Name [?]:
6-(tert-butylcarbamoyl)bicyclo[2.2.1]hept-2-ene-5-carboxylic acid
SMILES [?]:
CC(C)(C)NC(=O)C1C2CC(C1C(=O)O)C=C2
InChi [?]:
InChI=1/C13H19NO3/c1-13(2,3)14-11(15)9-7-4-5-8(6-7)10(9)12(16)17/h4-5,7-10H,6H2,1-3H3,(H,14,15)(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,3,4,17,16,10,9,11,8,12,6,13,2,5,7,14,15/E:(1,2,3)(16,17)/rA:17cCCCCNCOCCCCCCOOCC/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;s10;s8s11;s12;d13;s13;s11;s9d16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H19NO3 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 6.95685 |
Area: | 386.164 |
Solvation: | -2.69725 |
Coulombic: | -46.5615 |
Bond Count [?]
All: | 18 |
Single: | 15 |
Double: | 3 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 237.295 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.35 |
LogP (Chemaxon): | 0.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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