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Chemical ID: 5137389

c1ccc(c(c1)C2c3c(n[nH]c3OC(=C2C#N)N)c4cccc(c4)[N+](=O)[O-])OC(=O)N5CCOCC5

Chemical ID:

5137389

Name [?]:

[2-[4-amino-3-cyano-9-(3-nitrophenyl)-5-oxa-7,8-diazabicyclo[4.3.0]nona-3,8,10-trien-2-yl]phenyl] morpholine-4-carboxylate

SMILES [?]:

c1ccc(c(c1)C2c3c(n[nH]c3OC(=C2C#N)N)c4cccc(c4)[N+](=O)[O-])OC(=O)N5CCOCC5

InChi [?]:

InChI=1/C24H20N6O6/c25-13-17-19(16-6-1-2-7-18(16)35-24(31)29-8-10-34-11-9-29)20-21(27-28-23(20)36-22(17)26)14-4-3-5-15(12-14)30(32)33/h1-7,12,19H,8-11,26H2,(H,27,28)

InChi Info:

AuxInfo=1/1/N:1,2,21,20,22,6,3,32,36,33,35,24,16,19,23,5,15,4,7,8,9,14,12,29,17,18,10,11,31,25,30,26,27,34,28,13/E:(8,9)(10,11)(32,33)/CRV:30.5/rA:36cCCCCCCCCCNNCOCCCNNCCCCCCN+OO-OCONCCOCC/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s10;d8s11;s12;s13;s7d14;s15;t16;s14;s9;s19;d20;s21;d22;d19s23;s23;d25;s25;s4;s28;d29;s29;s31;s32;s33;s34;s31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₀N₆O₆
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	6.26755
Area:	651.123
Solvation:	-10.0105
Coulombic:	-86.6085

Bond Count [?]

All:	40
Single:	28
Double:	11
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	488.452
H-Bond Donors:	2
H-Bond Acceptors:	10
XLogP:	3.27
LogP (Chemaxon):	2.92

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