Chemical ID: 4578345

COc1cccc(c1OC)c2c3c(cc(n2)C(=O)NCC4CCCO4)c5ccccc5[nH]3
Chemical ID:
4578345
Name [?]:
None
SMILES [?]:
COc1cccc(c1OC)c2c3c(cc(n2)C(=O)NCC4CCCO4)c5ccccc5[nH]3
InChi [?]:
InChI=1/C25H25N3O4/c1-30-21-11-5-9-17(24(21)31-2)22-23-18(16-8-3-4-10-19(16)27-23)13-20(28-22)25(29)26-14-15-7-6-12-32-15/h3-5,8-11,13,15,27H,6-7,12,14H2,1-2H3,(H,26,29)
InChi Info:
AuxInfo=1/1/N:1,10,28,29,5,23,22,27,6,30,4,24,14,20,21,26,7,13,31,15,3,11,12,8,17,19,32,16,18,2,9,25/rA:32cCOCCCCCCOCCCCCCNCONCCCCCOCCCCCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;d12;s13;d14;d11s15;s15;d17;s17;s19;s20;s21;s22;s23;s21s24;s13;s26;d27;s28;d29;d26s30;s12s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H25N3O4
All Atoms:32
Heavy Atoms:32
Chiral Atoms:1
ZAP Information [?]
Total:9.98304
Area:662.01
Solvation:-6.5672
Coulombic:-62.8571
Bond Count [?]
All:36
Single:26
Double:10
Rotors:7
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:431.484
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:3.72
LogP (Chemaxon):3.64

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Experimental Annotations

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Descriptor Annotations

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