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Chemical ID: 4799805
Chemical ID:
4799805
Name [?]:
None
SMILES [?]:
CCN1c2ccccc2C3(C1=O)c4c(=O)c5cc(ccc5oc4C(=O)N3Cc6ccc7c(c6)OCO7)Cl
InChi [?]:
InChI=1/C28H19ClN2O6/c1-2-30-19-6-4-3-5-18(19)28(27(30)34)23-24(32)17-12-16(29)8-10-20(17)37-25(23)26(33)31(28)13-15-7-9-21-22(11-15)36-14-35-21/h3-12H,2,13-14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,7,6,8,5,29,19,30,20,33,17,27,35,28,18,16,9,4,21,31,32,13,14,23,24,11,10,37,3,26,15,25,12,36,34,22/rA:37cCCNCCCCCCCCOCCOCCCCCCOCCONCCCCCCCOCOCl/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;s32;s34;s31s35;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H19ClN2O6 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.0873 |
Area: | 667.193 |
Solvation: | -5.59256 |
Coulombic: | -68.2159 |
Bond Count [?]
All: | 43 |
Single: | 30 |
Double: | 13 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 514.913 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 4.05 |
LogP (Chemaxon): | 3.79 |
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
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