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Chemical ID: 4646706
Chemical ID:
4646706
Name [?]:
None
SMILES [?]:
COc1ccc(cc1)C2=NN3C(C2)c4cccc(c4OC3c5ccc(cc5)OCc6ccc(cc6)Cl)OC
InChi [?]:
InChI=1/C31H27ClN2O4/c1-35-24-14-8-21(9-15-24)27-18-28-26-4-3-5-29(36-2)30(26)38-31(34(28)33-27)22-10-16-25(17-11-22)37-19-20-6-12-23(32)13-7-20/h3-17,28,31H,18-19H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,38,16,15,17,31,35,5,7,23,27,32,34,4,8,24,26,13,29,30,6,22,33,3,25,14,9,12,18,19,21,36,10,11,2,37,28,20/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:38cCOCCCCCCCNNCCCCCCCCOCCCCCCCOCCCCCCCClOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;s9s12;s12;s14;d15;s16;d17;d14s18;s19;s11s20;s21;s22;d23;s24;d25;d22s26;s25;s28;s29;s30;d31;s32;d33;d30s34;s33;s18;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H27ClN2O4 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 11.3744 |
Area: | 781.027 |
Solvation: | -8.15126 |
Coulombic: | -38.4173 |
Bond Count [?]
All: | 43 |
Single: | 30 |
Double: | 13 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 527.01 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 7.49 |
LogP (Chemaxon): | 6.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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