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Chemical ID: 6652552

c1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)C(=O)Nc3ccccc3C(=O)N4CCOCC4

Chemical ID:

6652552

Name [?]:

[4-[[(2-morpholinocarbonylphenyl)carbamoylformyl]aminoiminomethyl]phenyl] benzoate

SMILES [?]:

c1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)C(=O)Nc3ccccc3C(=O)N4CCOCC4

InChi [?]:

InChI=1/C27H24N4O6/c32-24(29-23-9-5-4-8-22(23)26(34)31-14-16-36-17-15-31)25(33)30-28-18-19-10-12-21(13-11-19)37-27(35)20-6-2-1-3-7-20/h1-13,18H,14-17H2,(H,29,32)(H,30,33)

InChi Info:

AuxInfo=1/1/N:1,2,6,27,26,3,5,28,25,12,14,11,15,33,37,34,36,16,13,4,10,29,24,21,19,30,7,17,23,18,32,22,20,31,8,35,9/E:(2,3)(6,7)(10,11)(12,13)(14,15)(16,17)/rA:37nCCCCCCCOOCCCCCCCNNCOCONCCCCCCCONCCOCC/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;d11;s12;d13;d10s14;s13;w16;s17;s18;d19;s19;d21;s21;s23;s24;d25;s26;d27;d24s28;s29;d30;s30;s32;s33;s34;s35;s32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₄N₄O₆
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	12.9787
Area:	757.974
Solvation:	-5.97067
Coulombic:	-90.2903

Bond Count [?]

All:	40
Single:	26
Double:	14
Rotors:	11
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	500.503
H-Bond Donors:	2
H-Bond Acceptors:	10
XLogP:	4.1
LogP (Chemaxon):	3.66

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value