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Chemical ID: 7021002
Chemical ID:
7021002
Name [?]:
N-[3-[(3-ethoxy-4-hydroxy-phenyl)methyleneaminocarbamoyl]propyl]-3-nitro-benzamide
SMILES [?]:
CCOc1cc(ccc1O)C=NNC(=O)CCCNC(=O)c2cccc(c2)[N+](=O)[O-]
InChi [?]:
InChI=1/C20H22N4O6/c1-2-30-18-11-14(8-9-17(18)25)13-22-23-19(26)7-4-10-21-20(27)15-5-3-6-16(12-15)24(28)29/h3,5-6,8-9,11-13,25H,2,4,7,10H2,1H3,(H,21,27)(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,2,24,17,23,25,16,7,8,18,5,27,11,6,22,26,9,4,14,20,19,12,13,28,10,15,21,29,30,3/E:(28,29)/CRV:24.5/rA:30nCCOCCCCCCOCNNCOCCCNCOCCCCCCN+OO-/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s6;w11;s12;s13;d14;s14;s16;s17;s18;s19;d20;s20;s22;d23;s24;d25;d22s26;s26;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22N4O6 |
All Atoms: | 52 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.63276 |
Area: | 705.402 |
Solvation: | -13.0023 |
Coulombic: | -72.3583 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 12 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 414.412 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 10 |
XLogP: | 3.38 |
LogP (Chemaxon): | 2.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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