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Chemical ID: 5930230

COc1cc(ccc1OC(=O)c2ccc(cc2)[N+](=O)[O-])c3c(n4ccccc4n3)NC5CCCCC5

Chemical ID:

5930230

Name [?]:

[4-(9-cyclohexylamino-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)-2-methoxy-phenyl] 4-nitrobenzoate

SMILES [?]:

COc1cc(ccc1OC(=O)c2ccc(cc2)[N+](=O)[O-])c3c(n4ccccc4n3)NC5CCCCC5

InChi [?]:

InChI=1/C27H26N4O5/c1-35-23-17-19(12-15-22(23)36-27(32)18-10-13-21(14-11-18)31(33)34)25-26(28-20-7-3-2-4-8-20)30-16-6-5-9-24(30)29-25/h5-6,9-17,20,28H,2-4,7-8H2,1H3

InChi Info:

AuxInfo=1/0/N:1,34,33,35,26,25,32,36,27,13,17,6,14,16,7,24,4,12,5,31,15,8,3,28,21,22,10,30,29,23,18,11,19,20,2,9/E:(3,4)(7,8)(10,11)(13,14)(33,34)/CRV:31.5/rA:36nCOCCCCCCOCOCCCCCCN+OO-CCNCCCCCNNCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;d18;s18;s5;d21;s22;s23;d24;s25;d26;s23s27;s21d28;s22;s30;s31;s32;s33;s34;s31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₆N₄O₅
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	8.57345
Area:	719.536
Solvation:	-9.41496
Coulombic:	-63.6894

Bond Count [?]

All:	40
Single:	28
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	486.519
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	5.83
LogP (Chemaxon):	5.46

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