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Chemical ID: 4137050
Chemical ID:
4137050
Name [?]:
[4-bromo-2-[(2-hydroxy-2-phenyl-acetyl)aminoiminomethyl]phenyl] 3-methylbenzoate
SMILES [?]:
Cc1cccc(c1)C(=O)Oc2ccc(cc2C=NNC(=O)C(c3ccccc3)O)Br
InChi [?]:
InChI=1/C23H19BrN2O4/c1-15-6-5-9-17(12-15)23(29)30-20-11-10-19(24)13-18(20)14-25-26-22(28)21(27)16-7-3-2-4-8-16/h2-14,21,27H,1H3,(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,26,25,27,4,3,24,28,5,13,12,7,15,17,2,23,6,16,14,11,22,20,8,30,18,19,29,21,9,10/E:(3,4)(7,8)/rA:30cCCCCCCCCOOCCCCCCCNNCOCCCCCCCOBr/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s10;s11;d12;s13;d14;d11s15;s16;w17;s18;s19;d20;s20;s22;s23;d24;s25;d26;d23s27;s22;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H19BrN2O4 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.9664 |
Area: | 617.048 |
Solvation: | -4.4598 |
Coulombic: | -59.2079 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 467.312 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 5.55 |
LogP (Chemaxon): | 5.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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