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Chemical ID: 6629553
Chemical ID:
6629553
Name [?]:
[2-ethoxy-4-[2-(2-nitrophenoxy)propanoylaminoiminomethyl]phenyl] 4-ethoxybenzoate
SMILES [?]:
CCOc1ccc(cc1)C(=O)Oc2ccc(cc2OCC)C=NNC(=O)C(C)Oc3ccccc3[N+](=O)[O-]
InChi [?]:
InChI=1/C27H27N3O8/c1-4-35-21-13-11-20(12-14-21)27(32)38-24-15-10-19(16-25(24)36-5-2)17-28-29-26(31)18(3)37-23-9-7-6-8-22(23)30(33)34/h6-18H,4-5H2,1-3H3,(H,29,31)
InChi Info:
AuxInfo=1/1/N:1,21,28,2,20,33,32,34,31,15,6,8,5,9,14,17,22,27,16,7,4,35,30,13,18,25,10,23,24,36,26,11,37,38,3,19,29,12/E:(11,12)(13,14)(33,34)/CRV:30.5/rA:38cCCOCCCCCCCOOCCCCCCOCCCNNCOCCOCCCCCCN+OO-/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s19;s20;s16;w22;s23;s24;d25;s25;s27;s27;s29;s30;d31;s32;d33;d30s34;s35;d36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H27N3O8 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 3.19662 |
Area: | 788.94 |
Solvation: | -16.5269 |
Coulombic: | -69.7923 |
Bond Count [?]
All: | 40 |
Single: | 27 |
Double: | 13 |
Rotors: | 14 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 521.519 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 11 |
XLogP: | 5.88 |
LogP (Chemaxon): | 4.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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