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Chemical ID: 6637977
Chemical ID:
6637977
Name [?]:
methyl 5-cyano-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
SMILES [?]:
CC1=C(C(C(=C(N1)C)C(=O)OC)c2cccc(c2)[N+](=O)[O-])C#N
InChi [?]:
InChI=1/C16H15N3O4/c1-9-13(8-17)15(14(10(2)18-9)16(20)23-3)11-5-4-6-12(7-11)19(21)22/h4-7,15,18H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,8,12,15,14,16,18,22,2,6,13,17,3,5,4,9,23,7,19,10,20,21,11/E:(21,22)/CRV:19.5/rA:23cCCCCCCNCCOOCCCCCCCN+OO-CN/rB:s1;d2;s3;s4;d5;s2s6;s6;s5;d9;s9;s11;s4;s13;d14;s15;d16;d13s17;s17;d19;s19;s3;t22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H15N3O4 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 4.68527 |
Area: | 497.035 |
Solvation: | -7.74061 |
Coulombic: | -44.6939 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 313.308 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 2.04 |
LogP (Chemaxon): | 0.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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