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Chemical ID: 5514948
Chemical ID:
5514948
Name [?]:
methyl 5-(1-adamantylcarbonyloxy)-1-methyl-pyrazole-3-carboxylate
SMILES [?]:
Cn1c(cc(n1)C(=O)OC)OC(=O)C23CC4CC(C2)CC(C4)C3
InChi [?]:
InChI=1/C17H22N2O4/c1-19-14(6-13(18-19)15(20)22-2)23-16(21)17-7-10-3-11(8-17)5-12(4-10)9-17/h6,10-12H,3-5,7-9H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,17,20,22,4,19,15,23,18,16,21,5,3,7,12,14,6,2,8,13,9,11/E:(3,4,5)(7,8,9)(10,11,12)/rA:23nCNCCCNCOOCOCOCCCCCCCCCC/rB:s1;s2;d3;s4;s2d5;s5;d7;s7;s9;s3;s11;d12;s12;s14;s15;s16;s17;s14s18;s18;s20;s16s21;s14s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H22N2O4 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.98529 |
Area: | 499.278 |
Solvation: | -2.49665 |
Coulombic: | -44.9743 |
Bond Count [?]
All: | 26 |
Single: | 22 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 318.368 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.69 |
LogP (Chemaxon): | 2.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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