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Chemical ID: 4136900
Chemical ID:
4136900
Name [?]:
[4-bromo-2-[(2-hydroxy-2-phenyl-acetyl)aminoiminomethyl]phenyl] benzoate
SMILES [?]:
c1ccc(cc1)C(C(=O)NN=Cc2cc(ccc2OC(=O)c3ccccc3)Br)O
InChi [?]:
InChI=1/C22H17BrN2O4/c23-18-11-12-19(29-22(28)16-9-5-2-6-10-16)17(13-18)14-24-25-21(27)20(26)15-7-3-1-4-8-15/h1-14,20,26H,(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,25,2,6,24,26,3,5,23,27,16,17,14,12,4,22,13,15,18,7,8,20,28,11,10,29,9,21,19/E:(3,4)(5,6)(7,8)(9,10)/rA:29cCCCCCCCCONNCCCCCCCOCOCCCCCCBrO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;w11;s12;s13;d14;s15;d16;d13s17;s18;s19;d20;s20;s22;d23;s24;d25;d22s26;s15;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H17BrN2O4 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.1572 |
Area: | 621.214 |
Solvation: | -4.37313 |
Coulombic: | -59.3215 |
Bond Count [?]
All: | 31 |
Single: | 19 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 453.285 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 5.11 |
LogP (Chemaxon): | 4.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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