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Chemical ID: 6715030
Chemical ID:
6715030
Name [?]:
6-[(4-methoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]hept-2-ene-5-carboxylate
SMILES [?]:
COC(=O)c1ccc(cc1)NC(=O)C2C3CC(C2C(=O)[O-])C=C3
InChi [?]:
InChI=1/C17H17NO5/c1-23-17(22)9-4-6-12(7-5-9)18-15(19)13-10-2-3-11(8-10)14(13)16(20)21/h2-7,10-11,13-14H,8H2,1H3,(H,18,19)(H,20,21)/p-1
InChi Info:
AuxInfo=1/1/N:1,23,22,6,10,7,9,16,5,15,17,8,14,18,12,19,3,11,13,20,21,4,2/E:(4,5)(6,7)(20,21)/rA:23cCOCOCCCCCCNCOCCCCCCOO-CC/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;s14;s15;s16;s14s17;s18;d19;s19;s17;s15d22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16NO5- |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | -29.435 |
Area: | 501.601 |
Solvation: | -41.9751 |
Coulombic: | -42.1881 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 314.313 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 1.07 |
LogP (Chemaxon): | 1.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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