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Chemical ID: 4579728

COc1cccc(c1)c2c3c(cc(n2)C(=O)NCC(c4ccccc4)O)c5ccccc5[nH]3

Chemical ID:

4579728

Name [?]:

None

SMILES [?]:

COc1cccc(c1)c2c3c(cc(n2)C(=O)NCC(c4ccccc4)O)c5ccccc5[nH]3

InChi [?]:

InChI=1/C27H23N3O3/c1-33-19-11-7-10-18(14-19)25-26-21(20-12-5-6-13-22(20)29-26)15-23(30-25)27(32)28-16-24(31)17-8-3-2-4-9-17/h2-15,24,29,31H,16H2,1H3,(H,28,32)

InChi Info:

AuxInfo=1/1/N:1,23,22,24,29,30,5,21,25,6,4,28,31,8,12,18,20,7,3,27,11,32,13,19,9,10,15,17,33,14,26,16,2/E:(3,4)(8,9)/rA:33cCOCCCCCCCCCCCNCONCCCCCCCCOCCCCCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s11;d12;d9s13;s13;d15;s15;s17;s18;s19;s20;d21;s22;d23;d20s24;s19;s11;s27;d28;s29;d30;d27s31;s10s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₃N₃O₃
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	12.3207
Area:	685.154
Solvation:	-4.80817
Coulombic:	-67.0644

Bond Count [?]

All:	37
Single:	24
Double:	13
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	437.49
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	4.82
LogP (Chemaxon):	5.06

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