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Chemical ID: 4809849
Chemical ID:
4809849
Name [?]:
None
SMILES [?]:
CN1c2ccccc2C3(C1=O)c4c(=O)c5ccccc5oc4C(=O)N3CCc6ccc(c(c6)OC)OC
InChi [?]:
InChI=1/C29H24N2O6/c1-30-20-10-6-5-9-19(20)29(28(30)34)24-25(32)18-8-4-7-11-21(18)37-26(24)27(33)31(29)15-14-17-12-13-22(35-2)23(16-17)36-3/h4-13,16H,14-15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,37,35,17,6,5,18,16,7,4,19,29,30,27,26,33,28,15,8,3,20,31,32,12,13,22,23,10,9,2,25,14,24,11,36,34,21/rA:37cCNCCCCCCCCOCCOCCCCCCOCCONCCCCCCCCOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s2s9;d10;s9;s12;d13;s13;s15;d16;s17;d18;d15s19;s20;d12s21;s22;d23;s9s23;s25;s26;s27;s28;d29;s30;d31;d28s32;s32;s34;s31;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H24N2O6 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.1921 |
Area: | 698.824 |
Solvation: | -7.27851 |
Coulombic: | -66.52 |
Bond Count [?]
All: | 42 |
Single: | 29 |
Double: | 13 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 496.511 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 2.96 |
LogP (Chemaxon): | 2.99 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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