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Chemical ID: 6649960
Chemical ID:
6649960
Name [?]:
[4-[[2-(1-naphthyloxy)acetyl]aminoiminomethyl]phenyl] 4-methylbenzoate
SMILES [?]:
Cc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)COc3cccc4c3cccc4
InChi [?]:
InChI=1/C27H22N2O4/c1-19-9-13-22(14-10-19)27(31)33-23-15-11-20(12-16-23)17-28-29-26(30)18-32-25-8-4-6-21-5-2-3-7-24(21)25/h2-17H,18H2,1H3,(H,29,30)
InChi Info:
AuxInfo=1/1/N:1,32,31,26,33,27,30,25,3,7,13,15,4,6,12,16,17,22,2,14,28,5,11,29,24,20,8,18,19,21,9,23,10/E:(9,10)(11,12)(13,14)(15,16)/rA:33nCCCCCCCCOOCCCCCCCNNCOCOCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s13;d14;d11s15;s14;w17;s18;s19;d20;s20;s22;s23;s24;d25;s26;d27;d24s28;s29;d30;s31;s28d32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H22N2O4 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2396 |
Area: | 703.852 |
Solvation: | -6.35667 |
Coulombic: | -48.1686 |
Bond Count [?]
All: | 36 |
Single: | 22 |
Double: | 14 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 438.475 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 6.88 |
LogP (Chemaxon): | 5.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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