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Chemical ID: 7021090
Chemical ID:
7021090
Name [?]:
[2-ethoxy-4-[4-(3-nitrobenzoyl)aminobutanoylaminoiminomethyl]phenyl] benzoate
SMILES [?]:
CCOc1cc(ccc1OC(=O)c2ccccc2)C=NNC(=O)CCCNC(=O)c3cccc(c3)[N+](=O)[O-]
InChi [?]:
InChI=1/C27H26N4O7/c1-2-37-24-16-19(13-14-23(24)38-27(34)20-8-4-3-5-9-20)18-29-30-25(32)12-7-15-28-26(33)21-10-6-11-22(17-21)31(35)36/h3-6,8-11,13-14,16-18H,2,7,12,15H2,1H3,(H,28,33)(H,30,32)
InChi Info:
AuxInfo=1/1/N:1,2,16,15,17,32,25,14,18,31,33,24,7,8,26,5,35,19,6,13,30,34,9,4,22,28,11,27,20,21,36,23,29,12,37,38,3,10/E:(4,5)(8,9)(35,36)/CRV:31.5/rA:38nCCOCCCCCCOCOCCCCCCCNNCOCCCNCOCCCCCCN+OO-/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s6;w19;s20;s21;d22;s22;s24;s25;s26;s27;d28;s28;s30;d31;s32;d33;d30s34;s34;d36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H26N4O7 |
All Atoms: | 64 |
Heavy Atoms: | 38 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.33731 |
Area: | 838.37 |
Solvation: | -12.6219 |
Coulombic: | -78.2077 |
Bond Count [?]
All: | 40 |
Single: | 26 |
Double: | 14 |
Rotors: | 15 |
Chiral: | 1 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 518.518 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 11 |
XLogP: | 5.02 |
LogP (Chemaxon): | 3.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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