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Chemical ID: 6645712
Chemical ID:
6645712
Name [?]:
N-[(4-benzyloxyphenyl)methyleneamino]-2-(4-nitrophenoxy)-propanamide
SMILES [?]:
CC(C(=O)NN=Cc1ccc(cc1)OCc2ccccc2)Oc3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C23H21N3O5/c1-17(31-22-13-9-20(10-14-22)26(28)29)23(27)25-24-15-18-7-11-21(12-8-18)30-16-19-5-3-2-4-6-19/h2-15,17H,16H2,1H3,(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,19,18,20,17,21,9,13,25,27,10,12,24,28,7,15,2,8,16,26,11,23,3,6,5,29,4,30,31,14,22/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(28,29)/CRV:26.5/rA:31cCCCONNCCCCCCCOCCCCCCCOCCCCCCN+OO-/rB:s1;s2;d3;s3;s5;w6;s7;s8;d9;s10;d11;d8s12;s11;s14;s15;s16;d17;s18;d19;d16s20;s2;s22;s23;d24;s25;d26;d23s27;s26;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H21N3O5 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 4.86068 |
Area: | 686.162 |
Solvation: | -12.2934 |
Coulombic: | -46.107 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 419.43 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 5.6 |
LogP (Chemaxon): | 5.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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