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Chemical ID: 4130287
Chemical ID:
4130287
Name [?]:
[2-[2-(2-nitrophenoxy)propanoylaminoiminomethyl]phenyl] 4-chlorobenzoate
SMILES [?]:
CC(C(=O)NN=Cc1ccccc1OC(=O)c2ccc(cc2)Cl)Oc3ccccc3[N+](=O)[O-]
InChi [?]:
InChI=1/C23H18ClN3O6/c1-15(32-21-9-5-3-7-19(21)27(30)31)22(28)26-25-14-17-6-2-4-8-20(17)33-23(29)16-10-12-18(24)13-11-16/h2-15H,1H3,(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,10,28,11,27,9,29,12,26,18,22,19,21,7,2,17,8,20,30,13,25,3,15,23,6,5,31,4,16,32,33,24,14/E:(10,11)(12,13)(30,31)/CRV:27.5/rA:33cCCCONNCCCCCCCOCOCCCCCCClOCCCCCCN+OO-/rB:s1;s2;d3;s3;s5;w6;s7;s8;d9;s10;d11;d8s12;s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s20;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: | 3.82588 |
Area: | 702.628 |
Solvation: | -13.7398 |
Coulombic: | -56.9212 |
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
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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