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Chemical ID: 3967813
Chemical ID:
3967813
Name [?]:
dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILES [?]:
CC1=C(C(C(=C(N1)C)C(=O)OC)c2ccccc2[N+](=O)[O-])C(=O)OC
InChi [?]:
InChI=1/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,8,25,12,15,16,14,17,2,6,13,18,3,5,4,22,9,7,19,23,10,20,21,24,11/E:(1,2)(3,4)(9,10)(13,14)(16,17)(20,21)(22,23)(24,25)/CRV:19.5/rA:25nCCCCCCNCCOOCCCCCCCN+OO-COOC/rB:s1;d2;s3;s4;d5;s2s6;s6;s5;d9;s9;s11;s4;s13;d14;s15;d16;d13s17;s18;d19;s19;s3;d22;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H18N2O6 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.93746 |
Area: | 492.11 |
Solvation: | -7.36528 |
Coulombic: | -61.3568 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 346.335 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 2.25 |
LogP (Chemaxon): | 0.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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