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Chemical ID: 7430822
Chemical ID:
7430822
Name [?]:
None
SMILES [?]:
Cc1c(ccc2c1oc(=O)c3c2CCC3)OCC(=O)NC4CCN(CC4)Cc5ccccc5
InChi [?]:
InChI=1/C27H30N2O4/c1-18-24(11-10-22-21-8-5-9-23(21)27(31)33-26(18)22)32-17-25(30)28-20-12-14-29(15-13-20)16-19-6-3-2-4-7-19/h2-4,6-7,10-11,20H,5,8-9,12-17H2,1H3,(H,28,30)
InChi Info:
AuxInfo=1/1/N:1,31,30,32,14,29,33,13,15,5,4,22,26,23,25,27,17,2,28,21,12,6,11,3,18,7,9,20,24,19,10,16,8/E:(3,4)(6,7)(12,13)(14,15)/rA:33nCCCCCCCOCOCCCCCOCCONCCCNCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s6d11;s12;s13;s11s14;s3;s16;s17;d18;s18;s20;s21;s22;s23;s24;s21s25;s24;s27;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H30N2O4 |
All Atoms: | 63 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4795 |
Area: | 691.317 |
Solvation: | -5.80338 |
Coulombic: | -52.7697 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 446.538 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.71 |
LogP (Chemaxon): | 3.83 |
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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