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Chemical ID: 6490265
Chemical ID:
6490265
Name [?]:
N-(9-anthrylmethyleneamino)-2-(4-benzyloxyphenoxy)-propanamide
SMILES [?]:
CC(C(=O)NN=Cc1c2ccccc2cc3c1cccc3)Oc4ccc(cc4)OCc5ccccc5
InChi [?]:
InChI=1/C31H26N2O3/c1-22(36-27-17-15-26(16-18-27)35-21-23-9-3-2-4-10-23)31(34)33-32-20-30-28-13-7-5-11-24(28)19-25-12-6-8-14-29(25)30/h2-20,22H,21H2,1H3,(H,33,34)
InChi Info:
AuxInfo=1/1/N:1,34,33,35,12,20,11,19,32,36,13,21,10,18,25,27,24,28,15,7,30,2,31,14,16,26,23,9,17,8,3,6,5,4,29,22/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(24,25)(28,29)/rA:36cCCCONNCCCCCCCCCCCCCCCOCCCCCCOCCCCCCC/rB:s1;s2;d3;s3;s5;w6;s7;s8;s9;d10;s11;d12;d9s13;s14;d15;d8s16;s17;d18;s19;s16d20;s2;s22;s23;d24;s25;d26;d23s27;s26;s29;s30;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H26N2O3 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.7673 |
Area: | 730.27 |
Solvation: | -6.48942 |
Coulombic: | -38.3272 |
Bond Count [?]
All: | 40 |
Single: | 25 |
Double: | 15 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 474.55 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 8.36 |
LogP (Chemaxon): | 7.08 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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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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