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Chemical ID: 5421573
Chemical ID:
5421573
Name [?]:
None
SMILES [?]:
CCc1ccc(cc1)C(=O)COC(=O)c2c3ccccc3nc4c2CCC4=Cc5ccc(cc5)OC
InChi [?]:
InChI=1/C31H27NO4/c1-3-20-8-12-22(13-9-20)28(33)19-36-31(34)29-25-6-4-5-7-27(25)32-30-23(14-17-26(29)30)18-21-10-15-24(35-2)16-11-21/h4-13,15-16,18H,3,14,17,19H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,36,2,18,19,17,20,4,8,30,34,5,7,26,31,33,25,28,11,3,29,6,27,32,16,24,21,9,15,23,13,22,10,14,35,12/E:(8,9)(10,11)(12,13)(15,16)/rA:36nCCCCCCCCCOCOCOCCCCCCCNCCCCCCCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;d13;s13;s15;s16;d17;s18;d19;d16s20;s21;d22;d15s23;s24;s25;s23s26;w27;s28;s29;d30;s31;d32;d29s33;s32;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H27NO4 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.9653 |
Area: | 729.79 |
Solvation: | -5.2795 |
Coulombic: | -43.0087 |
Bond Count [?]
All: | 40 |
Single: | 26 |
Double: | 14 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 477.55 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.32 |
LogP (Chemaxon): | 6.09 |
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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