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Chemical ID: 4804828
Chemical ID:
4804828
Name [?]:
None
SMILES [?]:
COc1cc(cc(c1OC)OC)C2c3c(=O)c4ccccc4oc3C(=O)N2Cc5ccccc5Cl
InChi [?]:
InChI=1/C27H22ClNO6/c1-32-20-12-16(13-21(33-2)25(20)34-3)23-22-24(30)17-9-5-7-11-19(17)35-26(22)27(31)29(23)14-15-8-4-6-10-18(15)28/h4-13,23H,14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,12,10,31,19,32,20,30,18,33,21,4,6,28,29,5,17,34,22,3,7,14,13,15,8,24,25,35,27,16,26,2,11,9,23/E:(1,2)(12,13)(20,21)(32,33)/rA:35cCOCCCCCCOCOCCCCOCCCCCCOCCONCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s22;d14s23;s24;d25;s13s25;s27;s28;s29;d30;s31;d32;d29s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H22ClNO6 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.02816 |
Area: | 660.125 |
Solvation: | -7.47496 |
Coulombic: | -58.2241 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 491.919 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.1 |
LogP (Chemaxon): | 4.19 |
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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