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Chemical ID: 4572712
Chemical ID:
4572712
Name [?]:
None
SMILES [?]:
CN(CCc1ccc(c(c1)OC)OC)c2c3c(c4cc(c(cc4[nH]3)OC)OC)ncn2
InChi [?]:
InChI=1/C23H26N4O4/c1-27(9-8-14-6-7-17(28-2)18(10-14)29-3)23-22-21(24-13-25-23)15-11-19(30-4)20(31-5)12-16(15)26-22/h6-7,10-13,26H,8-9H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,14,12,28,26,6,7,4,3,10,19,22,30,5,18,23,8,9,20,21,17,16,15,29,31,24,2,13,11,27,25/rA:31nCNCCCCCCCCOCOCCCCCCCCCCNOCOCNCN/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s11;s8;s13;s2;s15;d16;s17;s18;d19;s20;d21;d18s22;s16s23;s21;s25;s20;s27;s17;d29;d15s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H26N4O4 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.6212 |
Area: | 658.029 |
Solvation: | -8.82953 |
Coulombic: | -56.8585 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 422.477 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.26 |
LogP (Chemaxon): | 4.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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