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Chemical ID: 6647146
Chemical ID:
6647146
Name [?]:
[4-bromo-2-[(2-phenylacetyl)aminoiminomethyl]phenyl] 3-phenylprop-2-enoate
SMILES [?]:
c1ccc(cc1)CC(=O)NN=Cc2cc(ccc2OC(=O)C=Cc3ccccc3)Br
InChi [?]:
InChI=1/C24H19BrN2O3/c25-21-12-13-22(30-24(29)14-11-18-7-3-1-4-8-18)20(16-21)17-26-27-23(28)15-19-9-5-2-6-10-19/h1-14,16-17H,15H2,(H,27,28)
InChi Info:
AuxInfo=1/1/N:27,1,26,28,2,6,25,29,3,5,23,16,17,22,7,14,12,24,4,13,15,18,8,20,30,11,10,9,21,19/E:(3,4)(5,6)(7,8)(9,10)/rA:30nCCCCCCCCONNCCCCCCCOCOCCCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;w11;s12;s13;d14;s15;d16;d13s17;s18;s19;d20;s20;w22;s23;s24;d25;s26;d27;d24s28;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H19BrN2O3 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3277 |
Area: | 646.857 |
Solvation: | -4.84377 |
Coulombic: | -39.4194 |
Bond Count [?]
All: | 32 |
Single: | 19 |
Double: | 13 |
Rotors: | 9 |
Chiral: | 2 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 463.323 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.38 |
LogP (Chemaxon): | 5.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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