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Chemical ID: 6910479
Chemical ID:
6910479
Name [?]:
None
SMILES [?]:
CC[NH+](CC)CCCN1C(c2c(=O)c3cc(ccc3oc2C1=O)Cl)c4cccc(c4)OC
InChi [?]:
InChI=1/C25H27ClN2O4/c1-4-27(5-2)12-7-13-28-22(16-8-6-9-18(14-16)31-3)21-23(29)19-15-17(26)10-11-20(19)32-24(21)25(28)30/h6,8-11,14-15,22H,4-5,7,12-13H2,1-3H3/p+1
InChi Info:
AuxInfo=1/1/N:1,5,32,2,4,27,7,26,28,17,18,6,8,30,15,25,16,29,14,19,11,10,12,21,22,24,3,9,13,23,31,20/E:(1,2)(4,5)/rA:32cCCN+CCCCCNCCCOCCCCCCOCCOClCCCCCCOC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s19;d11s20;s9s21;d22;s16;s10;s25;d26;s27;d28;d25s29;s29;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H28ClN2O4+ |
All Atoms: | 60 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -17.9029 |
Area: | 666.01 |
Solvation: | -34.5531 |
Coulombic: | -12.4804 |
Bond Count [?]
All: | 35 |
Single: | 26 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 455.954 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.01 |
LogP (Chemaxon): | 3.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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