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Chemical ID: 4277111
Chemical ID:
4277111
Name [?]:
None
SMILES [?]:
CCN(CC)c1ccc2c(c1)Oc3ccc(cc3C24c5ccccc5C(=O)O4)Nc6ccccc6Cl
InChi [?]:
InChI=1/C30H25ClN2O3/c1-3-33(4-2)20-14-15-23-28(18-20)35-27-16-13-19(32-26-12-8-7-11-25(26)31)17-24(27)30(23)22-10-6-5-9-21(22)29(34)36-30/h5-18,32H,3-4H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,5,2,4,23,22,33,32,24,21,34,31,15,7,8,14,17,11,16,6,25,20,9,18,35,30,13,10,26,19,36,29,3,27,12,28/E:(1,2)(3,4)/rA:36cCCNCCCCCCCCOCCCCCCCCCCCCCCOONCCCCCCCl/rB:s1;s2;s3;s4;s3;s6;d7;s8;d9;d6s10;s10;s12;s13;d14;s15;d16;d13s17;s9s18;s19;s20;d21;s22;d23;d20s24;s25;d26;s19s26;s16;s29;s30;d31;s32;d33;d30s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H25ClN2O3 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.3377 |
Area: | 716.394 |
Solvation: | -3.5721 |
Coulombic: | -48.9787 |
Bond Count [?]
All: | 41 |
Single: | 28 |
Double: | 13 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 496.984 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 7.54 |
LogP (Chemaxon): | 7.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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