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Chemical ID: 4801837
Chemical ID:
4801837
Name [?]:
None
SMILES [?]:
CCCN1c2ccccc2C3(C1=O)c4c(=O)c5cc(ccc5oc4C(=O)N3Cc6ccccc6Cl)F
InChi [?]:
InChI=1/C28H20ClFN2O4/c1-2-13-31-21-10-6-4-8-19(21)28(27(31)35)23-24(33)18-14-17(30)11-12-22(18)36-25(23)26(34)32(28)15-16-7-3-5-9-20(16)29/h3-12,14H,2,13,15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,31,8,32,7,30,9,33,6,20,21,3,18,28,29,19,17,10,34,5,22,14,15,24,25,12,11,35,36,4,27,16,26,13,23/rA:36cCCCNCCCCCCCCOCCOCCCCCCOCCONCCCCCCCClF/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s4s11;d12;s11;s14;d15;s15;s17;d18;s19;d20;d17s21;s22;d14s23;s24;d25;s11s25;s27;s28;s29;d30;s31;d32;d29s33;s34;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H20ClFN2O4 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.9111 |
Area: | 630.793 |
Solvation: | -4.85872 |
Coulombic: | -56.3075 |
Bond Count [?]
All: | 41 |
Single: | 28 |
Double: | 13 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 502.921 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.81 |
LogP (Chemaxon): | 4.71 |
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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