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Chemical ID: 7701035

CCOc1cc(ccc1OCC(=O)Nc2ccccc2Cl)C=C3C(=NN(C3=O)c4ccc(cc4)C#N)C

Chemical ID:

7701035

Name [?]:

None

SMILES [?]:

CCOc1cc(ccc1OCC(=O)Nc2ccccc2Cl)C=C3C(=NN(C3=O)c4ccc(cc4)C#N)C

InChi [?]:

InChI=1/C28H23ClN4O4/c1-3-36-26-15-20(10-13-25(26)37-17-27(34)31-24-7-5-4-6-23(24)29)14-22-18(2)32-33(28(22)35)21-11-8-19(16-30)9-12-21/h4-15H,3,17H2,1-2H3,(H,31,34)

InChi Info:

AuxInfo=1/1/N:1,37,2,18,17,19,16,31,33,7,30,34,8,22,5,35,11,24,32,6,29,23,20,15,9,4,12,27,21,36,14,25,26,13,28,3,10/E:(8,9)(11,12)/rA:37nCCOCCCCCCOCCONCCCCCCClCCCNNCOCCCCCCCNC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;d12;s12;s14;s15;d16;s17;d18;d15s19;s20;s6;w22;s23;d24;s25;s23s26;d27;s26;s29;d30;s31;d32;d29s33;s32;t35;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₃ClN₄O₄
All Atoms:	60
Heavy Atoms:	37
Chiral Atoms:	None

ZAP Information [?]

Total:	12.1035
Area:	788.838
Solvation:	-7.61744
Coulombic:	-55.3396

Bond Count [?]

All:	40
Single:	26
Double:	13
Rotors:	9
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	4.83
LogP (Chemaxon):	None

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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