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Chemical ID: 4294237
Chemical ID:
4294237
Name [?]:
[4-[(2-hydroxy-2-phenyl-acetyl)aminoiminomethyl]phenyl] 2-chlorobenzoate
SMILES [?]:
c1ccc(cc1)C(C(=O)NN=Cc2ccc(cc2)OC(=O)c3ccccc3Cl)O
InChi [?]:
InChI=1/C22H17ClN2O4/c23-19-9-5-4-8-18(19)22(28)29-17-12-10-15(11-13-17)14-24-25-21(27)20(26)16-6-2-1-3-7-16/h1-14,20,26H,(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,2,6,24,25,3,5,23,26,14,18,15,17,12,13,4,16,22,27,7,8,20,28,11,10,29,9,21,19/E:(2,3)(6,7)(10,11)(12,13)/rA:29cCCCCCCCCONNCCCCCCCOCOCCCCCCClO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;w11;s12;s13;d14;s15;d16;d13s17;s16;s19;d20;s20;s22;d23;s24;d25;d22s26;s27;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H17ClN2O4 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.4972 |
Area: | 630.695 |
Solvation: | -5.27016 |
Coulombic: | -58.2134 |
Bond Count [?]
All: | 31 |
Single: | 19 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 408.834 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.94 |
LogP (Chemaxon): | 4.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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