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Chemical ID: 7045373
Chemical ID:
7045373
Name [?]:
2-bromo-4,7,7-trimethyl-N-(6-nitrobenzo[1,3]dioxol-5-yl)-3-oxo-norbornane-1-carboxamide
SMILES [?]:
CC1(C2(CCC1(C(C2=O)Br)C(=O)Nc3cc4c(cc3[N+](=O)[O-])OCO4)C)C
InChi [?]:
InChI=1/C18H19BrN2O6/c1-16(2)17(3)4-5-18(16,13(19)14(17)22)15(23)20-9-6-11-12(27-8-26-11)7-10(9)21(24)25/h6-7,13H,4-5,8H2,1-3H3,(H,20,23)
InChi Info:
AuxInfo=1/1/N:1,27,26,4,5,15,18,24,14,19,16,17,7,8,11,2,3,6,10,13,20,9,12,21,22,25,23/E:(1,2)(24,25)/CRV:21.5/rA:27cCCCCCCCCOBrCONCCCCCCN+OO-OCOCC/rB:s1;s2;s3;s4;s2s5;s6;s3s7;d8;s7;s6;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;d20;s20;s17;s23;s16s24;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19BrN2O6 |
All Atoms: | 46 |
Heavy Atoms: | 27 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 4.81023 |
Area: | 533.536 |
Solvation: | -8.52817 |
Coulombic: | -54.8762 |
Bond Count [?]
All: | 30 |
Single: | 24 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 439.257 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 3.01 |
LogP (Chemaxon): | 4.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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