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Chemical ID: 6647133
Chemical ID:
6647133
Name [?]:
[4-bromo-2-[(2-phenylacetyl)aminoiminomethyl]phenyl] 4-methylbenzoate
SMILES [?]:
Cc1ccc(cc1)C(=O)Oc2ccc(cc2C=NNC(=O)Cc3ccccc3)Br
InChi [?]:
InChI=1/C23H19BrN2O3/c1-16-7-9-18(10-8-16)23(28)29-21-12-11-20(24)14-19(21)15-25-26-22(27)13-17-5-3-2-4-6-17/h2-12,14-15H,13H2,1H3,(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,26,25,27,24,28,3,7,4,6,13,12,22,15,17,2,23,5,16,14,11,20,8,29,18,19,21,9,10/E:(3,4)(5,6)(7,8)(9,10)/rA:29nCCCCCCCCOOCCCCCCCNNCOCCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s13;d14;d11s15;s16;w17;s18;s19;d20;s20;s22;s23;d24;s25;d26;d23s27;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H19BrN2O3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1648 |
Area: | 647.811 |
Solvation: | -4.03052 |
Coulombic: | -40.296 |
Bond Count [?]
All: | 31 |
Single: | 19 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 451.313 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.54 |
LogP (Chemaxon): | 5.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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