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Chemical ID: 4683384
Chemical ID:
4683384
Name [?]:
None
SMILES [?]:
CCN(CC)c1ccc2c(c1)Oc3cc(c(cc3C24c5ccccc5C(=O)O4)Nc6ccccc6)C
InChi [?]:
InChI=1/C31H28N2O3/c1-4-33(5-2)22-15-16-25-29(18-22)35-28-17-20(3)27(32-21-11-7-6-8-12-21)19-26(28)31(25)24-14-10-9-13-23(24)30(34)36-31/h6-19,32H,4-5H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,5,36,2,4,33,32,34,23,22,31,35,24,21,7,8,14,11,17,15,30,6,25,20,9,18,16,13,10,26,19,29,3,27,12,28/E:(1,2)(4,5)(7,8)(11,12)/rA:36cCCNCCCCCCCCOCCCCCCCCCCCCCCOONCCCCCCC/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;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H28N2O3 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.3199 |
Area: | 675.822 |
Solvation: | -3.57563 |
Coulombic: | -48.3198 |
Bond Count [?]
All: | 41 |
Single: | 28 |
Double: | 13 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 476.566 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 7.14 |
LogP (Chemaxon): | 7.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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