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Chemical ID: 6650291
Chemical ID:
6650291
Name [?]:
[4-[2-(2-nitrophenoxy)propanoylaminoiminomethyl]phenyl] 3-chlorobenzoate
SMILES [?]:
CC(C(=O)NN=Cc1ccc(cc1)OC(=O)c2cccc(c2)Cl)Oc3ccccc3[N+](=O)[O-]
InChi [?]:
InChI=1/C23H18ClN3O6/c1-15(32-21-8-3-2-7-20(21)27(30)31)22(28)26-25-14-16-9-11-19(12-10-16)33-23(29)17-5-4-6-18(24)13-17/h2-15H,1H3,(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,28,27,19,18,20,29,26,9,13,10,12,22,7,2,8,17,21,11,30,25,3,15,23,6,5,31,4,16,32,33,24,14/E:(9,10)(11,12)(30,31)/CRV:27.5/rA:33cCCCONNCCCCCCCOCOCCCCCCClOCCCCCCN+OO-/rB:s1;s2;d3;s3;s5;w6;s7;s8;d9;s10;d11;d8s12;s11;s14;d15;s15;s17;d18;s19;d20;d17s21;s21;s2;s24;s25;d26;s27;d28;d25s29;s30;d31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H18ClN3O6 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 3.52986 |
Area: | 711.468 |
Solvation: | -14.2568 |
Coulombic: | -55.8458 |
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: | 6.09 |
LogP (Chemaxon): | 5.25 |
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
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