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Chemical ID: 5845201
Chemical ID:
5845201
Name [?]:
[2-[[2-(4-bromo-1-naphthyl)acetyl]aminoiminomethyl]phenyl] acetate
SMILES [?]:
CC(=O)Oc1ccccc1C=NNC(=O)Cc2ccc(c3c2cccc3)Br
InChi [?]:
InChI=1/C21H17BrN2O3/c1-14(25)27-20-9-5-2-6-16(20)13-23-24-21(26)12-15-10-11-19(22)18-8-4-3-7-17(15)18/h2-11,13H,12H2,1H3,(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,8,24,25,7,9,23,26,6,18,19,16,11,2,17,10,22,21,20,5,14,27,12,13,3,15,4/rA:27nCCOOCCCCCCCNNCOCCCCCCCCCCCBr/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s10;w11;s12;s13;d14;s14;s16;s17;d18;s19;d20;d17s21;s22;d23;s24;s21d25;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H17BrN2O3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3662 |
Area: | 592.959 |
Solvation: | -4.45777 |
Coulombic: | -37.3408 |
Bond Count [?]
All: | 29 |
Single: | 18 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 425.275 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.65 |
LogP (Chemaxon): | 4.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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