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Chemical ID: 6645840
Chemical ID:
6645840
Name [?]:
N-[(4-allyloxyphenyl)methyleneamino]-2-(4-nitrophenoxy)-propanamide
SMILES [?]:
CC(C(=O)NN=Cc1ccc(cc1)OCC=C)Oc2ccc(cc2)[N+](=O)[O-]
InChi [?]:
InChI=1/C19H19N3O5/c1-3-12-26-17-8-4-15(5-9-17)13-20-21-19(23)14(2)27-18-10-6-16(7-11-18)22(24)25/h3-11,13-14H,1,12H2,2H3,(H,21,23)
InChi Info:
AuxInfo=1/1/N:17,1,16,9,13,21,23,10,12,20,24,15,7,2,8,22,11,19,3,6,5,25,4,26,27,14,18/E:(4,5)(6,7)(8,9)(10,11)(24,25)/CRV:22.5/rA:27cCCCONNCCCCCCCOCCCOCCCCCCN+OO-/rB:s1;s2;d3;s3;s5;w6;s7;s8;d9;s10;d11;d8s12;s11;s14;s15;d16;s2;s18;s19;d20;s21;d22;d19s23;s22;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19N3O5 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 3.5981 |
Area: | 621.354 |
Solvation: | -11.9358 |
Coulombic: | -45.9798 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 369.371 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 4.5 |
LogP (Chemaxon): | 4.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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