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Chemical ID: 6645670
Chemical ID:
6645670
Name [?]:
[4-[2-(4-nitrophenoxy)propanoylaminoiminomethyl]phenyl] benzoate
SMILES [?]:
CC(C(=O)NN=Cc1ccc(cc1)OC(=O)c2ccccc2)Oc3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C23H19N3O6/c1-16(31-20-13-9-19(10-14-20)26(29)30)22(27)25-24-15-17-7-11-21(12-8-17)32-23(28)18-5-3-2-4-6-18/h2-16H,1H3,(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,20,19,21,18,22,9,13,26,28,10,12,25,29,7,2,8,17,27,24,11,3,15,6,5,30,4,16,31,32,23,14/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(29,30)/CRV:26.5/rA:32cCCCONNCCCCCCCOCOCCCCCCOCCCCCCN+OO-/rB:s1;s2;d3;s3;s5;w6;s7;s8;d9;s10;d11;d8s12;s11;s14;d15;s15;s17;d18;s19;d20;d17s21;s2;s23;s24;d25;s26;d27;d24s28;s27;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H19N3O6 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.82077 |
Area: | 693.757 |
Solvation: | -11.5231 |
Coulombic: | -58.1345 |
Bond Count [?]
All: | 34 |
Single: | 21 |
Double: | 13 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 433.414 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 5.47 |
LogP (Chemaxon): | 4.74 |
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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