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Chemical ID: 4291684
Chemical ID:
4291684
Name [?]:
(4-methoxy-3,7,7-trimethyl-norcaran-3-yl) 3,5-dinitrobenzoate
SMILES [?]:
CC1(C2C1CC(C(C2)OC)(C)OC(=O)c3cc(cc(c3)[N+](=O)[O-])[N+](=O)[O-])C
InChi [?]:
InChI=1/C18H22N2O7/c1-17(2)13-8-15(26-4)18(3,9-14(13)17)27-16(21)10-5-11(19(22)23)7-12(6-10)20(24)25/h5-7,13-15H,8-9H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,27,11,10,16,20,18,8,5,15,17,19,3,4,7,13,2,6,24,21,14,25,26,22,23,9,12/E:(1,2)(5,6)(11,12)(19,20)(22,23,24,25)/CRV:19.5,20.5/rA:27cCCCCCCCCOCCOCOCCCCCCN+OO-N+OO-C/rB:s1;s2;s2s3;s4;s5;s6;s3s7;s7;s9;s6;s6;s12;d13;s13;s15;d16;s17;d18;d15s19;s19;d21;s21;s17;d24;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H22N2O7 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | -0.377327 |
Area: | 577.514 |
Solvation: | -14.8152 |
Coulombic: | -45.3531 |
Bond Count [?]
All: | 29 |
Single: | 23 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 378.377 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 9 |
XLogP: | 4.24 |
LogP (Chemaxon): | 3.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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