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Chemical ID: 6141146
Chemical ID:
6141146
Name [?]:
N-benzo[1,3]dioxol-5-yl-2-bromo-4,7,7-trimethyl-3-oxo-norbornane-1-carboxamide
SMILES [?]:
CC1(C2(CCC1(C(C2=O)Br)C(=O)Nc3ccc4c(c3)OCO4)C)C
InChi [?]:
InChI=1/C18H20BrNO4/c1-16(2)17(3)6-7-18(16,13(19)14(17)21)15(22)20-10-4-5-11-12(8-10)24-9-23-11/h4-5,8,13H,6-7,9H2,1-3H3,(H,20,22)
InChi Info:
AuxInfo=1/1/N:1,24,23,15,16,4,5,19,21,14,17,18,7,8,11,2,3,6,10,13,9,12,22,20/E:(1,2)/rA:24cCCCCCCCCOBrCONCCCCCCOCOCC/rB:s1;s2;s3;s4;s2s5;s6;s3s7;d8;s7;s6;d11;s11;s13;s14;d15;s16;d17;d14s18;s18;s20;s17s21;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H20BrNO4 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 8.38648 |
Area: | 505.484 |
Solvation: | -4.25061 |
Coulombic: | -43.719 |
Bond Count [?]
All: | 27 |
Single: | 22 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 394.26 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.6 |
LogP (Chemaxon): | 4.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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