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Chemical ID: 4670879
Chemical ID:
4670879
Name [?]:
None
SMILES [?]:
CCN(CC)c1ccc2c(c1)Oc3ccc(cc3C24c5ccccc5C(=O)O4)N
InChi [?]:
InChI=1/C24H22N2O3/c1-3-26(4-2)16-10-11-19-22(14-16)28-21-12-9-15(25)13-20(21)24(19)18-8-6-5-7-17(18)23(27)29-24/h5-14H,3-4,25H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,5,2,4,23,22,24,21,15,7,8,14,17,11,16,6,25,20,9,18,13,10,26,19,29,3,27,12,28/E:(1,2)(3,4)/rA:29cCCNCCCCCCCCOCCCCCCCCCCCCCCOON/rB:s1;s2;s3;s4;s3;s6;d7;s8;d9;d6s10;s10;s12;s13;d14;s15;d16;d13s17;s9s18;s19;s20;d21;s22;d23;d20s24;s25;d26;s19s26;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H22N2O3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.1562 |
Area: | 583.29 |
Solvation: | -3.42611 |
Coulombic: | -52.1957 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 386.443 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 4.88 |
LogP (Chemaxon): | 4.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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