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Chemical ID: 4379271
Chemical ID:
4379271
Name [?]:
None
SMILES [?]:
c1ccc(cc1)CC(C(=O)N2CCOCC2)N3C(=O)C4C5c6ccccc6C(C4C3=O)c7c5cccc7
InChi [?]:
InChI=1/C31H28N2O4/c34-29(32-14-16-37-17-15-32)24(18-19-8-2-1-3-9-19)33-30(35)27-25-20-10-4-5-11-21(20)26(28(27)31(33)36)23-13-7-6-12-22(23)25/h1-13,24-28H,14-18H2
InChi Info:
AuxInfo=1/0/N:1,2,6,24,25,35,36,3,5,23,26,34,37,12,16,13,15,7,4,22,27,33,32,8,21,28,20,29,9,18,30,11,17,10,19,31,14/E:(2,3)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(20,21,22,23)(25,26)(27,28)(30,31)(35,36)/rA:37cCCCCCCCCCONCCOCCNCOCCCCCCCCCCCOCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;s12;s13;s14;s11s15;s8;s17;d18;s18;s20;s21;s22;d23;s24;d25;d22s26;s27;s20s28;s17s29;d30;s28;s21s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H28N2O4 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 10.2088 |
Area: | 641.548 |
Solvation: | -5.82986 |
Coulombic: | -50.5798 |
Bond Count [?]
All: | 43 |
Single: | 31 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 492.565 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.47 |
LogP (Chemaxon): | 3.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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