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Chemical ID: 6627556
Chemical ID:
6627556
Name [?]:
[2-ethoxy-4-[(4-nitrobenzoyl)aminoiminomethyl]phenyl] 4-chlorobenzoate
SMILES [?]:
CCOc1cc(ccc1OC(=O)c2ccc(cc2)Cl)C=NNC(=O)c3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C23H18ClN3O6/c1-2-32-21-13-15(3-12-20(21)33-23(29)17-4-8-18(24)9-5-17)14-25-26-22(28)16-6-10-19(11-7-16)27(30)31/h3-14H,2H2,1H3,(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,2,7,14,18,26,30,15,17,27,29,8,5,20,6,25,13,16,28,9,4,23,11,19,21,22,31,24,12,32,33,3,10/E:(4,5)(6,7)(8,9)(10,11)(30,31)/CRV:27.5/rA:33nCCOCCCCCCOCOCCCCCCClCNNCOCCCCCCN+OO-/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s16;s6;w20;s21;s22;d23;s23;s25;d26;s27;d28;d25s29;s28;d31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H18ClN3O6 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.81477 |
Area: | 711.549 |
Solvation: | -10.974 |
Coulombic: | -58.8211 |
Bond Count [?]
All: | 35 |
Single: | 22 |
Double: | 13 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 467.858 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 5.96 |
LogP (Chemaxon): | 5.03 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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