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Chemical ID: 4803372
Chemical ID:
4803372
Name [?]:
None
SMILES [?]:
c1ccc(cc1)CCN2C(c3c(=O)c4ccccc4oc3C2=O)c5ccc(c(c5)Cl)Cl
InChi [?]:
InChI=1/C25H17Cl2NO3/c26-18-11-10-16(14-19(18)27)22-21-23(29)17-8-4-5-9-20(17)31-24(21)25(30)28(22)13-12-15-6-2-1-3-7-15/h1-11,14,22H,12-13H2
InChi Info:
AuxInfo=1/0/N:1,2,6,16,17,3,5,15,18,25,26,7,8,29,4,24,14,27,28,19,11,10,12,21,22,31,30,9,13,23,20/E:(2,3)(6,7)/rA:31cCCCCCCCCNCCCOCCCCCCOCCOCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s19;d11s20;s9s21;d22;s10;s24;d25;s26;d27;d24s28;s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H17Cl2NO3 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.7018 |
Area: | 643.249 |
Solvation: | -3.3794 |
Coulombic: | -38.4769 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 450.313 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.53 |
LogP (Chemaxon): | 5.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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