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Chemical ID: 6502315
Chemical ID:
6502315
Name [?]:
[4-[[2-(4-nitrophenoxy)acetyl]aminoiminomethyl]phenyl] 2-chlorobenzoate
SMILES [?]:
c1ccc(c(c1)C(=O)Oc2ccc(cc2)C=NNC(=O)COc3ccc(cc3)[N+](=O)[O-])Cl
InChi [?]:
InChI=1/C22H16ClN3O6/c23-20-4-2-1-3-19(20)22(28)32-18-9-5-15(6-10-18)13-24-25-21(27)14-31-17-11-7-16(8-12-17)26(29)30/h1-13H,14H2,(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,12,14,25,27,11,15,24,28,16,21,13,26,23,10,5,4,19,7,32,17,18,29,20,8,30,31,22,9/E:(5,6)(7,8)(9,10)(11,12)(29,30)/CRV:26.5/rA:32nCCCCCCCOOCCCCCCCNNCOCOCCCCCCN+OO-Cl/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s10;d11;s12;d13;d10s14;s13;w16;s17;s18;d19;s19;s21;s22;s23;d24;s25;d26;d23s27;s26;d29;s29;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H16ClN3O6 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.01937 |
Area: | 702.794 |
Solvation: | -12.5505 |
Coulombic: | -56.1386 |
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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