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Chemical ID: 7080156
Chemical ID:
7080156
Name [?]:
None
SMILES [?]:
CCCCCOc1cccc(c1)C2c3c(=O)c4cc(ccc4oc3C(=O)N2CCCN(C)C)Cl
InChi [?]:
InChI=1/C27H31ClN2O4/c1-4-5-6-15-33-20-10-7-9-18(16-20)24-23-25(31)21-17-19(28)11-12-22(21)34-26(23)27(32)30(24)14-8-13-29(2)3/h7,9-12,16-17,24H,4-6,8,13-15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,32,33,2,3,4,9,29,10,8,20,21,30,28,5,12,18,11,19,7,17,22,14,13,15,24,25,34,31,27,16,26,6,23/E:(2,3)/rA:34cCCCCCOCCCCCCCCCOCCCCCCOCCONCCCNCCCl/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s11;s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s22;d14s23;s24;d25;s13s25;s27;s28;s29;s30;s31;s31;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H31ClN2O4 |
All Atoms: | 65 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.1568 |
Area: | 760.749 |
Solvation: | -4.86189 |
Coulombic: | -48.3103 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 482.999 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.09 |
LogP (Chemaxon): | 4.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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