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Chemical ID: 5421486
Chemical ID:
5421486
Name [?]:
methyl 2-cyano-3-[4-(methyl-phenyl-amino)-3-nitro-phenyl]-prop-2-enoate
SMILES [?]:
CN(c1ccccc1)c2ccc(cc2[N+](=O)[O-])C=C(C#N)C(=O)OC
InChi [?]:
InChI=1/C18H15N3O4/c1-20(15-6-4-3-5-7-15)16-9-8-13(11-17(16)21(23)24)10-14(12-19)18(22)25-2/h3-11H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,25,6,5,7,4,8,11,10,18,13,20,12,19,3,9,14,22,21,2,15,23,16,17,24/E:(4,5)(6,7)(23,24)/CRV:21.5/rA:25nCNCCCCCCCCCCCCN+OO-CCCNCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s2;s9;d10;s11;d12;d9s13;s14;d15;s15;s12;w18;s19;t20;s19;d22;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15N3O4 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.13991 |
Area: | 544.713 |
Solvation: | -8.47791 |
Coulombic: | -40.8005 |
Bond Count [?]
All: | 26 |
Single: | 16 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 337.33 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 3.99 |
LogP (Chemaxon): | 3.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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