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Chemical ID: 4582518

COc1ccc(c(c1)c2c3c(cc(n2)C(=O)NCC4CCCO4)c5ccccc5[nH]3)OC

Chemical ID:

4582518

Name [?]:

None

SMILES [?]:

COc1ccc(c(c1)c2c3c(cc(n2)C(=O)NCC4CCCO4)c5ccccc5[nH]3)OC

InChi [?]:

InChI=1/C25H25N3O4/c1-30-15-9-10-22(31-2)19(12-15)24-23-18(17-7-3-4-8-20(17)27-23)13-21(28-24)25(29)26-14-16-6-5-11-32-16/h3-4,7-10,12-13,16,27H,5-6,11,14H2,1-2H3,(H,26,29)

InChi Info:

AuxInfo=1/1/N:1,32,26,27,21,20,25,28,4,5,22,8,12,18,3,19,24,11,7,29,13,6,10,9,15,17,30,14,16,2,31,23/rA:32cCOCCCCCCCCCCCNCONCCCCCOCCCCCCNOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s11;d12;d9s13;s13;d15;s15;s17;s18;s19;s20;s21;s19s22;s11;s24;d25;s26;d27;d24s28;s10s29;s6;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₅N₃O₄
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	10.287
Area:	666.692
Solvation:	-6.38028
Coulombic:	-61.8999

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:	3.99
LogP (Chemaxon):	3.64

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value