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Chemical ID: 6382072
Chemical ID:
6382072
Name [?]:
methyl 2-cyano-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-prop-2-enoate
SMILES [?]:
COc1cc(ccc1OCc2ccc(cc2)[N+](=O)[O-])C=C(C#N)C(=O)OC
InChi [?]:
InChI=1/C19H16N2O6/c1-25-18-10-14(9-15(11-20)19(22)26-2)5-8-17(18)27-12-13-3-6-16(7-4-13)21(23)24/h3-10H,12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,27,12,16,6,13,15,7,20,4,22,10,11,5,21,14,8,3,24,23,17,25,18,19,2,26,9/E:(3,4)(6,7)(23,24)/CRV:21.5/rA:27nCOCCCCCCOCCCCCCCN+OO-CCCNCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s14;d17;s17;s5;w20;s21;t22;s21;d24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16N2O6 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.0825 |
Area: | 609.656 |
Solvation: | -11.1589 |
Coulombic: | -49.5501 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 368.34 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 8 |
XLogP: | 3.49 |
LogP (Chemaxon): | 3.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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