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Chemical ID: 4571580
Chemical ID:
4571580
Name [?]:
None
SMILES [?]:
COc1ccc2c(c1)[nH]c3c2ncnc3NCCc4ccc(c(c4)OC)OC
InChi [?]:
InChI=1/C21H22N4O3/c1-26-14-5-6-15-16(11-14)25-20-19(15)23-12-24-21(20)22-9-8-13-4-7-17(27-2)18(10-13)28-3/h4-7,10-12,25H,8-9H2,1-3H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,28,26,20,4,5,21,18,17,24,8,13,19,3,6,7,22,23,11,10,15,16,12,14,9,2,27,25/rA:28nCOCCCCCCNCCNCNCNCCCCCCCCOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6s10;d11;s12;d13;d10s14;s15;s16;s17;s18;s19;d20;s21;d22;d19s23;s23;s25;s22;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22N4O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.71556 |
Area: | 613.225 |
Solvation: | -6.61507 |
Coulombic: | -55.7994 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 378.425 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.05 |
LogP (Chemaxon): | 3.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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