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Chemical ID: 4810215
Chemical ID:
4810215
Name [?]:
None
SMILES [?]:
CCN1c2ccccc2C3(C1=O)c4c(=O)c5cc(ccc5oc4C(=O)N3Cc6ccccc6)C
InChi [?]:
InChI=1/C28H22N2O4/c1-3-29-21-12-8-7-11-20(21)28(27(29)33)23-24(31)19-15-17(2)13-14-22(19)34-25(23)26(32)30(28)16-18-9-5-4-6-10-18/h4-15H,3,16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,34,2,31,30,32,7,6,29,33,8,5,19,20,17,27,18,28,16,9,4,21,13,14,23,24,11,10,3,26,15,25,12,22/E:(5,6)(9,10)/rA:34cCCNCCCCCCCCOCCOCCCCCCOCCONCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s3s10;d11;s10;s13;d14;s14;s16;d17;s18;d19;d16s20;s21;d13s22;s23;d24;s10s24;s26;s27;s28;d29;s30;d31;d28s32;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H22N2O4 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.5438 |
Area: | 619.105 |
Solvation: | -3.93379 |
Coulombic: | -53.5968 |
Bond Count [?]
All: | 39 |
Single: | 26 |
Double: | 13 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 450.485 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.11 |
LogP (Chemaxon): | 4.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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