Chemical ID: 4571580

COc1ccc2c(c1)[nH]c3c2ncnc3NCCc4ccc(c(c4)OC)OC
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

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Descriptor Annotations

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