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Chemical ID: 6626308
Chemical ID:
6626308
Name [?]:
[3-[[2-(2-nitrophenoxy)acetyl]aminoiminomethyl]phenyl] 4-chlorobenzoate
SMILES [?]:
c1ccc(c(c1)[N+](=O)[O-])OCC(=O)NN=Cc2cccc(c2)OC(=O)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C22H16ClN3O6/c23-17-10-8-16(9-11-17)22(28)32-18-5-3-4-15(12-18)13-24-25-21(27)14-31-20-7-2-1-6-19(20)26(29)30/h1-13H,14H2,(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,2,19,18,20,6,3,27,31,28,30,22,16,11,17,26,29,21,5,4,12,24,32,15,14,7,13,25,8,9,10,23/E:(8,9)(10,11)(29,30)/CRV:26.5/rA:32nCCCCCCN+OO-OCCONNCCCCCCCOCOCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s4;s10;s11;d12;s12;s14;w15;s16;s17;d18;s19;d20;d17s21;s21;s23;d24;s24;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H16ClN3O6 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.88188 |
Area: | 697.19 |
Solvation: | -14.5479 |
Coulombic: | -55.1494 |
Bond Count [?]
All: | 34 |
Single: | 21 |
Double: | 13 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 453.832 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 5.57 |
LogP (Chemaxon): | 4.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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