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Chemical ID: 6424082
Chemical ID:
6424082
Name [?]:
(4-hydroxy-4,7,7-trimethyl-norcaran-3-yl) 3,5-dinitrobenzoate
SMILES [?]:
CC1(C2C1CC(C(C2)OC(=O)c3cc(cc(c3)[N+](=O)[O-])[N+](=O)[O-])(C)O)C
InChi [?]:
InChI=1/C17H20N2O7/c1-16(2)12-7-14(17(3,21)8-13(12)16)26-15(20)9-4-10(18(22)23)6-11(5-9)19(24)25/h4-6,12-14,21H,7-8H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,26,24,13,17,15,8,5,12,14,16,3,4,7,10,2,6,21,18,11,25,22,23,19,20,9/E:(1,2)(4,5)(10,11)(18,19)(22,23,24,25)/CRV:18.5,19.5/rA:26cCCCCCCCCOCOCCCCCCN+OO-N+OO-COC/rB:s1;s2;s2s3;s4;s5;s6;s3s7;s7;s9;d10;s10;s12;d13;s14;d15;d12s16;s16;d18;s18;s14;d21;s21;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H20N2O7 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | -0.650822 |
Area: | 560.313 |
Solvation: | -14.6587 |
Coulombic: | -54.0732 |
Bond Count [?]
All: | 28 |
Single: | 22 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 364.35 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 3.72 |
LogP (Chemaxon): | 2.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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