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Chemical ID: 6646594
Chemical ID:
6646594
Name [?]:
[4-bromo-2-[[2-(1-naphthyloxy)acetyl]aminoiminomethyl]phenyl] 4-methylbenzoate
SMILES [?]:
Cc1ccc(cc1)C(=O)Oc2ccc(cc2C=NNC(=O)COc3cccc4c3cccc4)Br
InChi [?]:
InChI=1/C27H21BrN2O4/c1-18-9-11-20(12-10-18)27(32)34-24-14-13-22(28)15-21(24)16-29-30-26(31)17-33-25-8-4-6-19-5-2-3-7-23(19)25/h2-16H,17H2,1H3,(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,32,31,26,33,27,30,25,3,7,4,6,13,12,15,17,22,2,28,5,16,14,29,11,24,20,8,34,18,19,21,9,23,10/E:(9,10)(11,12)/rA:34nCCCCCCCCOOCCCCCCCNNCOCOCCCCCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s13;d14;d11s15;s16;w17;s18;s19;d20;s20;s22;s23;s24;d25;s26;d27;d24s28;s29;d30;s31;s28d32;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H21BrN2O4 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.2608 |
Area: | 720.047 |
Solvation: | -5.74042 |
Coulombic: | -48.625 |
Bond Count [?]
All: | 37 |
Single: | 23 |
Double: | 14 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 517.371 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 7.68 |
LogP (Chemaxon): | 6.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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