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Chemical ID: 7021090

CCOc1cc(ccc1OC(=O)c2ccccc2)C=NNC(=O)CCCNC(=O)c3cccc(c3)[N+](=O)[O-]

Chemical ID:

7021090

Name [?]:

[2-ethoxy-4-[4-(3-nitrobenzoyl)aminobutanoylaminoiminomethyl]phenyl] benzoate

SMILES [?]:

CCOc1cc(ccc1OC(=O)c2ccccc2)C=NNC(=O)CCCNC(=O)c3cccc(c3)[N+](=O)[O-]

InChi [?]:

InChI=1/C27H26N4O7/c1-2-37-24-16-19(13-14-23(24)38-27(34)20-8-4-3-5-9-20)18-29-30-25(32)12-7-15-28-26(33)21-10-6-11-22(17-21)31(35)36/h3-6,8-11,13-14,16-18H,2,7,12,15H2,1H3,(H,28,33)(H,30,32)

InChi Info:

AuxInfo=1/1/N:1,2,16,15,17,32,25,14,18,31,33,24,7,8,26,5,35,19,6,13,30,34,9,4,22,28,11,27,20,21,36,23,29,12,37,38,3,10/E:(4,5)(8,9)(35,36)/CRV:31.5/rA:38nCCOCCCCCCOCOCCCCCCCNNCOCCCNCOCCCCCCN+OO-/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s6;w19;s20;s21;d22;s22;s24;s25;s26;s27;d28;s28;s30;d31;s32;d33;d30s34;s34;d36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₆N₄O₇
All Atoms:	64
Heavy Atoms:	38
Chiral Atoms:	0

ZAP Information [?]

Total:	8.33731
Area:	838.37
Solvation:	-12.6219
Coulombic:	-78.2077

Bond Count [?]

All:	40
Single:	26
Double:	14
Rotors:	15
Chiral:	1
Rigid Segments:	11

Chemical Properties

Molecular Weight:	518.518
H-Bond Donors:	2
H-Bond Acceptors:	11
XLogP:	5.02
LogP (Chemaxon):	3.87

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value