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Chemical ID: 4605607
Chemical ID:
4605607
Name [?]:
None
SMILES [?]:
CCN(CC)c1ccc2c(c1)Oc3ccc4ccccc4c3C25c6ccccc6C(=O)O5
InChi [?]:
InChI=1/C28H23NO3/c1-3-29(4-2)19-14-15-23-25(17-19)31-24-16-13-18-9-5-6-10-20(18)26(24)28(23)22-12-8-7-11-21(22)27(30)32-28/h5-17H,3-4H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,5,2,4,18,19,27,26,17,20,28,25,15,7,8,14,11,16,6,21,29,24,9,13,10,22,30,23,3,31,12,32/E:(1,2)(3,4)/rA:32cCCNCCCCCCCCOCCCCCCCCCCCCCCCCCCOO/rB:s1;s2;s3;s4;s3;s6;d7;s8;d9;d6s10;s10;s12;s13;d14;s15;s16;d17;s18;d19;d16s20;d13s21;s9s22;s23;s24;d25;s26;d27;d24s28;s29;d30;s23s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H23NO3 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.7362 |
Area: | 598.087 |
Solvation: | -3.216 |
Coulombic: | -37.577 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 421.487 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.97 |
LogP (Chemaxon): | 6.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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