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Chemical ID: 7080138
Chemical ID:
7080138
Name [?]:
None
SMILES [?]:
CCCOc1ccc(cc1)C2c3c(=O)c4cc(ccc4oc3C(=O)N2CCCN(C)C)Cl
InChi [?]:
InChI=1/C25H27ClN2O4/c1-4-14-31-18-9-6-16(7-10-18)22-21-23(29)19-15-17(26)8-11-20(19)32-24(21)25(30)28(22)13-5-12-27(2)3/h6-11,15,22H,4-5,12-14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,30,31,2,27,7,9,18,6,10,19,28,26,3,16,8,17,5,15,20,12,11,13,22,23,32,29,25,14,24,4,21/E:(2,3)(6,7)(9,10)/rA:32cCCCOCCCCCCCCCOCCCCCCOCCONCCCNCCCl/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;s12;d13;s13;s15;d16;s17;d18;d15s19;s20;d12s21;s22;d23;s11s23;s25;s26;s27;s28;s29;s29;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H27ClN2O4 |
All Atoms: | 59 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.9153 |
Area: | 708.019 |
Solvation: | -4.78519 |
Coulombic: | -47.7914 |
Bond Count [?]
All: | 35 |
Single: | 26 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 454.946 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.95 |
LogP (Chemaxon): | 3.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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