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Chemical ID: 4136496
Chemical ID:
4136496
Name [?]:
[1-[(2-hydroxy-2-phenyl-acetyl)aminoiminomethyl]-2-naphthyl] 4-methylbenzoate
SMILES [?]:
Cc1ccc(cc1)C(=O)Oc2ccc3ccccc3c2C=NNC(=O)C(c4ccccc4)O
InChi [?]:
InChI=1/C27H22N2O4/c1-18-11-13-21(14-12-18)27(32)33-24-16-15-19-7-5-6-10-22(19)23(24)17-28-29-26(31)25(30)20-8-3-2-4-9-20/h2-17,25,30H,1H3,(H,29,31)
InChi Info:
AuxInfo=1/1/N:1,30,29,31,16,17,15,28,32,18,3,7,4,6,13,12,21,2,14,27,5,19,20,11,26,24,8,22,23,33,25,9,10/E:(3,4)(8,9)(11,12)(13,14)/rA:33cCCCCCCCCOOCCCCCCCCCCCNNCOCCCCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s13;s14;d15;s16;d17;d14s18;d11s19;s20;w21;s22;s23;d24;s24;s26;s27;d28;s29;d30;d27s31;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H22N2O4 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.4472 |
Area: | 651.848 |
Solvation: | -4.84903 |
Coulombic: | -59.735 |
Bond Count [?]
All: | 36 |
Single: | 22 |
Double: | 14 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 438.475 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 6.02 |
LogP (Chemaxon): | 5.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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