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Chemical ID: 6639755
Chemical ID:
6639755
Name [?]:
methyl 4-(4-bromophenyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILES [?]:
CC1=C(C(C(=C(N1)C)C(=O)OC)c2ccc(cc2)Br)C#N
InChi [?]:
InChI=1/C16H15BrN2O2/c1-9-13(8-18)15(11-4-6-12(17)7-5-11)14(10(2)19-9)16(20)21-3/h4-7,15,19H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,8,12,14,18,15,17,20,2,6,13,16,3,5,4,9,19,21,7,10,11/E:(4,5)(6,7)/rA:21cCCCCCCNCCOOCCCCCCCBrCN/rB:s1;d2;s3;s4;d5;s2s6;s6;s5;d9;s9;s11;s4;s13;d14;s15;d16;d13s17;s16;s3;t20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H15BrN2O2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.6401 |
Area: | 476.991 |
Solvation: | -2.28467 |
Coulombic: | -33.9125 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 347.207 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.07 |
LogP (Chemaxon): | 1.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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